findParameterSourcesAndAssignUncertainies-Copy1.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This script aims to extract model sources in a clear and informative format.  The script first shows what all the kinetic and thermo sources are in a model. Then it goes through each reaction and species to show their source and what the assigned uncertainties are.  This can be used with any RMG-generated CHEMKIN file that is annotated."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "from rmgpy.tools.uncertainty import Uncertainty\n",
    "from IPython.display import display\n",
    "import copy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "chemFile = '/home/mjliu/Documents/DTBS/new_runs/pyro/chem_annotated.inp'\n",
    "dictFile = '/home/mjliu/Documents/DTBS/new_runs/pyro/species_dictionary.txt'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "uncertainty = Uncertainty(outputDirectory='testUncertainty')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "uncertainty.loadModel(chemFile, dictFile)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Averaging thermo data over 4 value(s).\n",
      "Averaging thermo data over 14 value(s).\n",
      "Averaging thermo data over 5 value(s).\n",
      "Averaging thermo data over 5 value(s).\n",
      "Averaging thermo data over 2 value(s).\n",
      "Averaging thermo data over 8 value(s).\n"
     ]
    }
   ],
   "source": [
    "uncertainty.loadDatabase()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "uncertainty.extractSourcesFromModel()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "All Kinetic Sources\n",
      "============\n",
      "Rate rule kinetics\n",
      "\n",
      "\tSubstitutionS\n",
      "\t\tS-Cs(HHH)Cs(CdHH);HJ\n",
      "\t\tS-Cs(HHH)Cs(CdCsH);HJ\n",
      "\t\tS-Cs(HHH)Cs(CdCsCs);HJ\n",
      "\t\tS-Cs(HHH)Cs(CtHH);HJ\n",
      "\t\tS-Cs(HHH)Cs(CtCsH);HJ\n",
      "\t\tS-Cs(HHH)Cs(CtCsCs);HJ\n",
      "============\n",
      "Training reaction kinetics\n",
      "\n",
      "============\n",
      "Library kinetics\n",
      "\n",
      "\tReactions:  []\n",
      "============\n",
      "PDep kinetics\n",
      "\n",
      "\tReactions:  []\n"
     ]
    }
   ],
   "source": [
    "print 'All Kinetic Sources'\n",
    "for sourceType in uncertainty.allKineticSources.keys():\n",
    "    if sourceType == 'Library':\n",
    "        print '============'\n",
    "        print 'Library kinetics'\n",
    "        print ''\n",
    "        print '\\tReactions: ', uncertainty.allKineticSources['Library']\n",
    "    elif sourceType == 'PDep':\n",
    "        print '============'\n",
    "        print 'PDep kinetics'\n",
    "        print ''\n",
    "        print '\\tReactions: ', uncertainty.allKineticSources['PDep']\n",
    "    elif sourceType == 'Rate Rules':\n",
    "        print '============'\n",
    "        print 'Rate rule kinetics'\n",
    "        print ''\n",
    "        for familyLabel, entries in uncertainty.allKineticSources['Rate Rules'].iteritems():\n",
    "            print '\\t', familyLabel\n",
    "            for entry in entries:\n",
    "                print '\\t\\t', entry\n",
    "    elif sourceType == 'Training':\n",
    "        print '============'\n",
    "        print 'Training reaction kinetics'\n",
    "        print ''\n",
    "        for familyLabel, entries in uncertainty.allKineticSources['Training'].iteritems():\n",
    "            print '\\t', familyLabel\n",
    "            for entry in entries:\n",
    "                print '\\t\\t', entry\n",
    "    else:\n",
    "        print sourceType\n",
    "        raise Exception('Kinetics source mut be Library, PDep, Rate Rules, or Training')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "All Thermo Sources\n",
      "============\n",
      "Group additivity thermo\n",
      "\n",
      "\tint15\n",
      "\t\tSs(Cs(CsCsCs)Cs(CsCsCs))\n",
      "\tgauche\n",
      "\t\tSs(RR)\n",
      "\t\tSs(CsH)\n",
      "\t\tCs(CsRRR)\n",
      "\t\tSs(CsCs)\n",
      "\t\tSs(CsR)\n",
      "\t\tCsOsCdSs\n",
      "\t\tCs(Cs(CsCsR)RRR)\n",
      "\t\tSs(Cs(CsHH)H)\n",
      "\t\tCs(RRRR)\n",
      "\t\tCs(CsCsCsR)\n",
      "\t\tCs(CsCsCsCs)\n",
      "\t\tCd(CsCs)\n",
      "\t\tCs(Cs(CsCsCs)RRR)\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH\n",
      "\t\tSs-C=SCd\n",
      "\t\tCs-CsCsSsH\n",
      "\t\tCds-CdsCsCs\n",
      "\t\tCs-CsCsCsH\n",
      "\t\tSs-SsCd\n",
      "\t\tSs-SsCs\n",
      "\t\tCds-CdsCsH\n",
      "\t\tCs-CsCsHH\n",
      "\t\tCs-C=SCsCsCs\n",
      "\t\tCs-(Cds-Cds)CsCsH\n",
      "\t\tC=S-CsSs\n",
      "\t\tCs-(Cds-Cds)CsHH\n",
      "\t\tCds-CdsSsH\n",
      "\t\tCds-CdsHH\n",
      "\t\tCs-CsCsCsCs\n",
      "\t\tCs-CdsCsSsH\n",
      "\t\tSs-CsH\n",
      "\t\tCs-C=SCsCsH\n",
      "\t\tCs-(Cds-Cds)HHH\n",
      "\t\tSs-CdH\n",
      "\t\tCs-CsHHH\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)CsCs\n",
      "\t\tSs-CdCd\n",
      "\t\tCs-C=SCsHH\n",
      "\t\tSd-Cd\n",
      "\t\tC=S-CsCs\n",
      "\t\tCds-CdsC=SCs\n",
      "\t\tSs-SsH\n",
      "\t\tC=S-CdsCs\n",
      "\t\tSs-SsSs\n",
      "\t\tSs-C=SH\n",
      "\t\tCds-CdsCsSs\n",
      "\t\tCs-CsSsHH\n",
      "\t\tCs-CdsSsHH\n",
      "\t\tC=S-CdsH\n",
      "\t\tCdd-CdSd\n",
      "\t\tCds-Cds(Cds-Cds)Cs\n",
      "\t\tC=S-CsH\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)CsH\n",
      "\t\tCds-CdsC=SH\n",
      "\t\tSs-CsCs\n",
      "\t\tCs-(Cds-Cds)CsCsCs\n",
      "\t\tSs-CsCd\n",
      "\t\tCds-Cds(Cds-Cds)H\n",
      "\t\tSs-C=SCs\n",
      "\t\tCs-CsCsSsSs\n",
      "\t\tCs-CsSsSsH\n",
      "\tradical\n",
      "\t\tSJ-Cd\n",
      "\t\tSJ-C=S\n",
      "\t\tcyclopropane\n",
      "\t\tC=CC=CCJ\n",
      "\t\tCs_P\n",
      "\t\tSJ-Ss-Ss\n",
      "\t\tCsJ-SsHH\n",
      "\t\tTertalkyl\n",
      "\t\tAllyl_T\n",
      "\t\tCsJ-CdSsH\n",
      "\t\tCsJ-CsCsSs\n",
      "\t\tC=SJ-Cs\n",
      "\t\tC=SJ-Cd\n",
      "\t\tCsJ-CsCdSs\n",
      "\t\tC=CCJC=C\n",
      "\t\tIsobutyl\n",
      "\t\tNeopentyl\n",
      "\t\tCds_S\n",
      "\t\tRCCJ\n",
      "\t\tAllyl_P\n",
      "\t\tCsJ-CsSsSs\n",
      "\t\tC=CJC=C\n",
      "\t\tSJ-Cs\n",
      "\t\tAllyl_S\n",
      "\t\tCs_S\n",
      "\t\tSJ-Ss-Cs\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing\n",
      "\tother\n",
      "\t\tR\n",
      "\tring\n",
      "\t\tthiophene\n",
      "\t\tthiirane\n",
      "\t\t1,2-dithietane\n",
      "\t\tdithiirane\n",
      "\t\tCyclohexane\n",
      "\t\t2,5-dihydrothiophene\n",
      "\t\tmethylenecyclobutane\n",
      "\t\tCyclopentane\n",
      "\t\tthiolane\n",
      "\t\t1,3-dithiolane\n",
      "\t\t2,3-dihydrothiophene\n",
      "\t\t1,4-Cyclohexadiene\n",
      "\t\t12methylenecyclobutane\n",
      "============\n",
      "QM thermo\n",
      "\n",
      "\tSpecies:  []\n",
      "============\n",
      "Library thermo\n",
      "\n",
      "\tSpecies:  [0, 1, 2, 3, 5, 7, 9, 12, 77, 14, 15, 16, 49, 18, 19, 20, 28, 29]\n"
     ]
    }
   ],
   "source": [
    "print 'All Thermo Sources'\n",
    "for sourceType in uncertainty.allThermoSources.keys():\n",
    "    if sourceType == 'Library':\n",
    "        print '============'\n",
    "        print 'Library thermo'\n",
    "        print ''\n",
    "        print '\\tSpecies: ', uncertainty.allThermoSources['Library']\n",
    "    elif sourceType == 'QM':\n",
    "        print '============'\n",
    "        print 'QM thermo'\n",
    "        print ''\n",
    "        print '\\tSpecies: ', uncertainty.allThermoSources['QM']\n",
    "    elif sourceType == 'GAV':\n",
    "        print '============'\n",
    "        print 'Group additivity thermo'\n",
    "        print ''\n",
    "        for groupType, entries in uncertainty.allThermoSources['GAV'].iteritems():\n",
    "            print '\\t', groupType\n",
    "            for entry in entries:\n",
    "                print '\\t\\t', entry\n",
    "    else:\n",
    "        raise Exception('Thermo source must be GAV, QM, or Library')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "# Assign all the uncertainties using the Uncertainty() class function\n",
    "# ThermoParameterUncertainty and KineticParameterUncertainty classes may be customized and passed into this function\n",
    "# if non-default constants for constructing the uncertainties are desired\n",
    "uncertainty.assignParameterUncertainties()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "T = 623 # temperature in Kelvin for which to evaluate kinetics\n",
    "P = 1e5  # Pa "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "======\n",
      "C[C](C)C(22) + C=C(C)CSC(C)(C)C(106) <=> DTBS(1) + [CH2]C(=C)C(39)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAU8AAAAvCAIAAADsLN9LAAAABmJLR0QA/wD/AP+gvaeTAAAZlklE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\nsgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Reaction(index=1, reactants=[Species(index=22, label=\"C[C](C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.58814,0.03094,-7.08927e-06,-2.52738e-09,9.7191e-13,3908.8,13.7543], Tmin=(100,'K'), Tmax=(1673.56,'K')), NASAPolynomial(coeffs=[7.5809,0.0271243,-1.09451e-05,1.90691e-09,-1.23455e-13,1100.88,-16.3003], Tmin=(1673.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)C\")]), Species(index=106, label=\"C=C(C)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70016,0.129384,-0.000139122,8.46094e-08,-2.12062e-11,-13402,32.7938], Tmin=(100,'K'), Tmax=(959.39,'K')), NASAPolynomial(coeffs=[16.0078,0.055553,-2.3686e-05,4.39377e-09,-3.0317e-13,-16799.7,-51.9028], Tmin=(959.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)CSC(C)(C)C\")])], products=[Species(index=1, label=\"DTBS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08012,0.120104,-9.45018e-05,3.87417e-08,-6.42847e-12,-26632.8,33.6491], Tmin=(100,'K'), Tmax=(1427.4,'K')), NASAPolynomial(coeffs=[23.6869,0.0478973,-1.86236e-05,3.30312e-09,-2.21675e-13,-33988.8,-99.8312], Tmin=(1427.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + int15(Ss(Cs(CsCsCs)Cs(CsCsCs))) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)SC(C)(C)C\")]), Species(index=39, label=\"[CH2]C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.47226,0.0257024,1.2092e-05,-3.07169e-08,1.27402e-11,14322.4,12.9937], Tmin=(100,'K'), Tmax=(994.05,'K')), NASAPolynomial(coeffs=[8.5564,0.01995,-7.49038e-06,1.3708e-09,-9.67441e-14,12187.4,-20.977], Tmin=(994.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)C\")])], kinetics=Arrhenius(A=(2.013e+08,'cm^3/(mol*s)'), n=1.578, Ea=(2.033,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Estimated using template (S-Cs(NonDe)Cs(OneDe);YJ) for rate rule (S-Cs(NonDe)Cs(OneDe);CsJ-CsCsCs)\"\"\"), pairs=[(Species(index=106, label=\"C=C(C)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70016,0.129384,-0.000139122,8.46094e-08,-2.12062e-11,-13402,32.7938], Tmin=(100,'K'), Tmax=(959.39,'K')), NASAPolynomial(coeffs=[16.0078,0.055553,-2.3686e-05,4.39377e-09,-3.0317e-13,-16799.7,-51.9028], Tmin=(959.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)CSC(C)(C)C\")]), Species(index=1, label=\"DTBS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08012,0.120104,-9.45018e-05,3.87417e-08,-6.42847e-12,-26632.8,33.6491], Tmin=(100,'K'), Tmax=(1427.4,'K')), NASAPolynomial(coeffs=[23.6869,0.0478973,-1.86236e-05,3.30312e-09,-2.21675e-13,-33988.8,-99.8312], Tmin=(1427.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + int15(Ss(Cs(CsCsCs)Cs(CsCsCs))) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)SC(C)(C)C\")])), (Species(index=22, label=\"C[C](C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.58814,0.03094,-7.08927e-06,-2.52738e-09,9.7191e-13,3908.8,13.7543], Tmin=(100,'K'), Tmax=(1673.56,'K')), NASAPolynomial(coeffs=[7.5809,0.0271243,-1.09451e-05,1.90691e-09,-1.23455e-13,1100.88,-16.3003], Tmin=(1673.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)C\")]), Species(index=39, label=\"[CH2]C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.47226,0.0257024,1.2092e-05,-3.07169e-08,1.27402e-11,14322.4,12.9937], Tmin=(100,'K'), Tmax=(994.05,'K')), NASAPolynomial(coeffs=[8.5564,0.01995,-7.49038e-06,1.3708e-09,-9.67441e-14,12187.4,-20.977], Tmin=(994.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)C\")]))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Rate rule estimate\n",
      "\tFamily =  SubstitutionS\n",
      "\tOriginal Template =  ['S-Cs(NonDe)Cs(OneDe)', 'CsJ-CsCsCs']\n",
      "\tExact =  False\n",
      "\tRate rule sources:\n",
      "\t\tS-Cs(HHH)Cs(CdHH);HJ = 0.166666666667\n",
      "\t\tS-Cs(HHH)Cs(CdCsH);HJ = 0.166666666667\n",
      "\t\tS-Cs(HHH)Cs(CdCsCs);HJ = 0.166666666667\n",
      "\t\tS-Cs(HHH)Cs(CtHH);HJ = 0.166666666667\n",
      "\t\tS-Cs(HHH)Cs(CtCsH);HJ = 0.166666666667\n",
      "\t\tS-Cs(HHH)Cs(CtCsCs);HJ = 0.166666666667\n",
      "\n",
      "Rate coefficient at 623 K = 1.00e+06\n",
      "Uncertainty dln(k) =  3.54876285802\n"
     ]
    }
   ],
   "source": [
    "for rxn, source in uncertainty.reactionSourcesDict.iteritems():\n",
    "    print '======'\n",
    "    print rxn\n",
    "    display(rxn)\n",
    "    if 'Library' in source:\n",
    "        print 'Library reaction'\n",
    "    elif 'PDep' in source:\n",
    "        print 'PDep reaction'\n",
    "    elif 'Rate Rules' in source:\n",
    "        print 'Rate rule estimate'\n",
    "        family = source['Rate Rules'][0]\n",
    "        sourceDict = source['Rate Rules'][1]\n",
    "        originalTemplate = sourceDict['template']\n",
    "        print '\\tFamily = ', family\n",
    "        print '\\tOriginal Template = ', [group.label for group in originalTemplate]\n",
    "        print '\\tExact = ', sourceDict['exact']\n",
    "        rules = sourceDict['rules']\n",
    "        training = sourceDict['training']\n",
    "        if rules:\n",
    "            print '\\tRate rule sources:'\n",
    "            for ruleEntry, weight in rules:\n",
    "                print '\\t\\t', ruleEntry, '=', weight\n",
    "        if training:\n",
    "            print '\\tTraining sources:'\n",
    "            for ruleEntry, trainingEntry, weight in training:\n",
    "                print '\\t\\t', ruleEntry , 'mapped to', trainingEntry , '=', weight\n",
    "    elif 'Training' in source:\n",
    "        print 'Training reaction'\n",
    "        family = source['Training'][0]\n",
    "        training = source['Training'][1]\n",
    "        print '\\t Family = ', family\n",
    "        print '\\t\\t', trainingEntry, '=', weight\n",
    "\n",
    "\n",
    "\n",
    "    print ''\n",
    "    print 'Rate coefficient at {} K = {:.2e}'.format(T, rxn.kinetics.getRateCoefficient(T,P))\n",
    "\n",
    "    # Uncomment the following lines if you want to verify that the parsing has been performed correctly by\n",
    "    # checking the values for both the original and reconstructed kinetics\n",
    "\n",
    "#     print '---------'\n",
    "#     print 'Original kinetics:'\n",
    "#     print rxn.kinetics\n",
    "#     print ''\n",
    "#     print 'Reconstructed kinetics from parsing:'\n",
    "#     reconstructedKinetics=uncertainty.database.kinetics.reconstructKineticsFromSource(rxn,source,fixBarrierHeight=True)\n",
    "#     print reconstructedKinetics\n",
    "\n",
    "    rxnIndex = uncertainty.reactionList.index(rxn)\n",
    "    print 'Uncertainty dln(k) = ', uncertainty.kineticInputUncertainties[rxnIndex]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "==========\n",
      "C=C1CC[C]1CSS(1889)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGkAAAA4CAIAAABxMkE/AAAABmJLR0QA/wD/AP+gvaeTAAAHL0lE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\nRdGCgoIgx2+wC1//A63HTDi84F7GAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=1889, label=\"C=C1CC[C]1CSS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[10.8116,-0.00136204,0.000115319,-1.15883e-07,2.66015e-11,30078.6,-14.755], Tmin=(100,'K'), Tmax=(1752.36,'K')), NASAPolynomial(coeffs=[83.247,0.0246123,-7.06806e-05,1.71817e-08,-1.27044e-12,-24682.7,-488.662], Tmin=(1752.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsH) + other(R) +\n",
       "ring(methylenecyclobutane) + radical(Allyl_T)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CC[C]1CSS\"), Molecule(SMILES=\"[CH2]C1CCC=1CSS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_T = 1\n",
      "\tring\n",
      "\t\tmethylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\n",
      "Uncertainty dG =  2.61007662723  kcal/mol\n",
      "==========\n",
      "CC1C[C](S)C2CC=1S2(4121)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFwAAAA+CAIAAAApseteAAAABmJLR0QA/wD/AP+gvaeTAAAJAUlE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\ndjZFq9XGx8cT72YvHr7/YeVPEEII/Q+eZqvOS1r9EAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=4121, label=\"CC1C[C](S)C2CC=1S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.13482,0.120544,-0.000160657,1.17049e-07,-3.45265e-11,22550.6,0.437256], Tmin=(100,'K'), Tmax=(825.3,'K')), NASAPolynomial(coeffs=[14.7532,0.0435395,-2.06997e-05,3.99362e-09,-2.79982e-13,19928.1,-73.1629], Tmin=(825.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1C[C](S)C2CC=1S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "[CH2]C1(C)CS1(649)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADgAAAA0CAIAAABQJmwyAAAABmJLR0QA/wD/AP+gvaeTAAAEwElE\nQVRoge2ZXUgqaRjHX9tdJfbIhuZkU7YTDScwoi4Kg4rW6OMiiiC8CS8q+rgpgwiiq6Ba8CaQCqK7\nLHaJhD4uNHQJZN2oyND2RIFHarNMorLIajxp8+6FS1uTH2PHcQv2f+U87/95+M37Mb7vDAtCCN6D\nEv5rALr6KlCpVCqVSmOFEl5fBRrPacP6f47GWO8TlMViUZpfRh6l0+ny8/M5HA6O41NTU0zAPRN8\nIspl0EhAVqtVIBAsLCx4PB673d7U1BTUFkO9ElQmk01MTDAFFUyvBMUwzOFwMAUVTNTFxHquUBPG\n5XIhCMLYfPxHBEE0NjYqlUrwctVT7iNUidTU1LOzM0YpDw8PJRIJh8Pp6emhkgUFfUqcmpoamJoy\nmWxycpKxcYYbGxtpaWkqlepfEpqgEEKSJI1GI5fLhRBardaUlJTFxcXAqm9uboYQer3emFDOzMwI\nBAKtVvuMhD4ohFCv11dUVAR+a7XavLw8NpsdeI5CCDUaTXt7u8/nezUiSZJ9fX0Yhm1vb1NJ6FfR\narU4jh8cHIQyeDyempqaqqqqq6urV1De3d3JZDKJRHJycvKylS7o6OhoRkbGzs5OeJvf71coFDk5\nOfv7+1FRulyuoqIiuVweav7QBX26HgmCCG+enJwUCoVGo5Fm8a2tLZFIpFQqSZIMCUCzVrQyGAwp\nKSlqtTqic2lpCUEQjUYT3sYUKITQZrNlZ2crFIqHh4dQHqVSiWGYxWKJWI1BUAjhxcWFVCptaGi4\nvb2lNN3f37e2thYUFDidTjqlmN2P8ng8g8EgFAqLi4uPjo4e4+fn5+Xl5W6322g0oihKqxYD/RhE\nKpVKJBJtbm5CCPf29nAcHxgYCLN0XipOoBDC5eVlFEV7e3tRFJ2dnY02PX6gEML5+XkAwNjY2Cty\n43oKrays5PP5NpvNbDYnJES3POJ3uNPpdA6HQ61Ws9lstVoddX6shze4vF4vjuNLS0sQwrW1NaFQ\nGO1+IE6gIyMj1dXVj5dyubyvry+qCvEAdblcPB5vd3f3MXJ8fMzj8Ww2G/0i8QDt6Ojo7OykBIeG\nhurr6+kXYRzUbDYjCOJ2uylxgiAwDNPr9TTrMAtKkmRJSUmoB+fc3JxYLKZ5ImAWVKPR5Obm+v3+\nUIaysrLx8XE6pRgEJQgiMzNzZWUljMdisSQnJ5+fn0esxiDo8PBwXV1dRFtbW5tCoYhoYwrU6XTy\n+Xy73R7ReXp6yufzP336FN7G1F9of39/S0tLVlZWRCeCIIGXNhEUox58pvX1dRRFr6+vafrpbEy/\njUHvvbjz7u7uwcFBLpdLM4XFYoH7G7D/G7jcB34CcNOAqBjwPzLbo9PT04WFhWEOdMG1PQ3tevjl\nBj744eVf8M9fKO0xBvV4POnp6aurq1Fnmn6G/i9h2mM89F1dXUlJSSaTyWQy0Uypra0Vi8XgAwoO\nVkCaBCTygtpiDJqYmFhaWnp5eUk/xefzAQCAWAYOjWB7CjzcA95HkFUJ2M+m+Nv7IOa7BY5VcHMC\n8pqeht/ed6bvvgfYT8BzQgm/GdCdX8HVISD9wHcHDn8HH6hvJd7M0F98Bkd/AI8TfMMBST+CrGrA\n+eFp+5sBjaQ3M/SR9G5A/waGmcudiYMtawAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=649, label=\"[CH2]C1(C)CS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.82762,0.0361852,8.07259e-06,-3.84265e-08,1.78338e-11,24212,17.8197], Tmin=(100,'K'), Tmax=(968.24,'K')), NASAPolynomial(coeffs=[13.1871,0.0172496,-5.95853e-06,1.09315e-09,-7.96726e-14,20700.1,-43.3926], Tmin=(968.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Ss-CsCs) + other(R) + ring(thiirane) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1(C)CS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tring\n",
      "\t\tthiirane = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\n",
      "Uncertainty dG =  2.09165006634  kcal/mol\n",
      "==========\n",
      "[CH2]C1CC(=S)CCC=1S(3712)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAABCCAIAAADffr+lAAAABmJLR0QA/wD/AP+gvaeTAAAJ5ElE\nQVR4nO2cW0xTWxrHV6ucooBgAXsRqtQKgtFyVUIpVqgRgkCGAMaJGDRSIQqYGBV9ALQhwUQj0Rc4\nRi4n4gVxCioIRRQO7Vi1AioGFVBBiygChYJY2HTNQw1WblPo3rtlMr+ndnXt//flW/fLLgFCCP6P\nARCN7cCCZ7GxHZgepVK5bt06S0vLoKAgDofD4XDWrFljbKemh2CCrVilUgUFBQUHByckJEilUolE\nIpVK29rafHx8OByOv7+/n5/f0qVLje3mT0wugiMjI6GhoR4eHufOndNNV6lUjx8/1kZTJpMxGAx/\nf38Oh8Pj8RgMhrG8BaYWwbGxscjISAqFcunSJQKBMFM2BEGeP3+ujebDhw/NzMy00fT39/fw8CAS\nce3cTSiC4+PjO3fuJBKJ165dW7RokZ5PIQjS2Ng40diJRKK239y8ebOvry+mDv8EmgYajSYuLi4k\nJEStVhui8/bt2/z8/H379pHJ5LS0NLTcmwVTiWBKSgqXyx0eHkZL8OrVqxEREWipzcLvEazNmPz7\nRIpaBVv+Bf99Fv4thI158NsbFJ3IzMz09PRUKpUoaiqVSmtraxSLZCb07nRfi4CZBfBKAJwTYHUg\n6JKj1Y2cP3/+ypUrlZWV1tbWaGkCAKytrT09PR88eICi5rToHcHBj2A1D/xhAYiLgM0qsOGfqJjP\ny8u7ePGiWCy2t7dHRVCXsLCwO3fuoC47Cb0jaEkH72vASB+KtktKStLS0sRisYODA4qyE0RERNy9\nexdiPNmYsqqrOzV9Rrdo0FELnheA8VFAdgZrtoE/rAwxXFlZmZSUJBaLWSyWITqzwGQybWxsnj17\n5u3tjZEJAIDeI8kEo0OwrQo25Wu/WVlZ8fn89PT06urqkZERPXvf+vr6FStWyGSyuXbbc+X48eNY\nz2nmPn03swCreUDVpf32+vVrgUDQ39+fmppqY2Pj7e2dkpJy8+bN3t7emQQaGxujoqKuXbu2efPm\neRe8noSFhd2+fRtbG7/Fc5Y6+LII9n+A42NwdBi2V8PG/KmlMTg4WF1dnZ6ezufzlyxZwmQyY2Nj\nc3Nzm5ubJ/K0tLTQ6fTS0lI0q8HMjI+PUyiU9+/fY2dC790tmg/48ACoFGARCdisAq7/mJpF26L5\nfD4AYHh4WCaTSSSSkpKSI0eO0Ol0DofDYrFyc3MzMjIiIiJQrASzQCQSQ0JCysvLDx48iJUN7Apn\ngrGxMblcnp2d7eLi4uLiok0UiURjY2M4WL9169b27dux08d1VadQKGxtbbWB43K5lZWVOBhVqVTL\nli0bHBzESB/XjSA6ne7k5CSVSgEA4eHhZWVlOBi1tLT08/MTi8UY6eN9TjKxTggPD799+zbEZW8N\n28UJRnV7JhoaGlgslvazs7NzQ0MDDkY7OzttbW0RBMFCHO866O7u/uPHjzdv3gC81q0AAEdHRwaD\n8ejRIyzE8Y4ggUCYmOXiFkFsbWFRsWenoqKCy+VCCBEEsbOz+/jxIw5Gnz596urqioWyEc5J1Go1\nlUptbW21s7PbvXt3QECAQCDA2iiEkMFgaDSatWvXcrlcDofj5+e3bNkyw5WNcGeBRCLxeLx79+4B\nHBsygUDgcrlRUVFHjhxRq9VCoZBKpXp4eCQlJd24cUOhUMxfGouK/V+5fPlydHQ0hHBgYACfvfiu\nri4Gg5GamjqRgiBIc3Nzbm5ubGwsg8GgUCg7duzIysqqr6+f02mXcU47v3796uzs/OXLFxKJxOfz\nk5OTw8PDsTPX3d0dEBCwcuXK5cuXa5uwp6fn4sW/7Ql0dXVJpdL79+9LJJLOzk42m+3v73/48GEq\nlQpGh8C7atD/DiAjwGolcOQAW+dfT6Jf3Prh6+tbVVUFIczOzt6/fz92hvr6+jZu3CgUCru6ugoL\nC+Pj493c3CwtLQMDA9PS0qqqqqYu+Do6Oq5cuZKYmNjR0QEhhM//gm1VUD0ExxHY/wG+KNLNbLQI\nZmZmHjp0CELY3t5Oo9E0Gg0WVlQqla+v77FjxyalDw0N1dfXZ2Vl7dixg0wm627ETeNJfSZEZmzX\nRovgixcvtIMjhHD9+vVPnjxB3cSPHz/4fP6BAwdmLx7dDtHNzY1KpU50iD8fbMyHrRXwe++0jxvz\n1geTyRSJRGw2+8SJE2ZmZqdPn0ZRHEGQ6Ohoc3PzoqKiOd2k+fz5s1wu114jKSoqWrVqFRgdBh21\noPfN9GdEqJe8/iQlJQmFQgihVCpls9koKo+Pj+/Zsyc0NHR0dNQQnclL6d/PiLQYM4JisXjTpk0Q\ng734Q4cO8Xi879+/oyX4C0QN6zN1E4x5C5jH47W2tioUCiKRePjwYaVSiYpsRkaGTCYrKytbsmQJ\nKoKg+SpQdgANAsa+g46/gSVd90cj336LiYnZtm1bfHw8WoJnz54tKCiora21s7NDSxP0toKPkl9n\nRGu2A5LOBRX06/lcEAqFFAqlrKysp6fHcLU///yTyWQqFArDpfTHmBH8/Pmzk5OTt7f31q1bLSws\nXF1d4+PjCwsL29ra5qF2/fp1R0fH9vZ21P2cHaNFsLu7e+3atadOnZpIaW9vLywsFAgETCZzrlch\nysvLaTSa7sE0bhgngv39/Ww2++jRozNlUCgUxcXFycnJXl5eJBLJy8srOTm5uLj427dvUzPX1dXR\naLTGxkYsXZ4RI0RwaGjIz89PIBDouZKb/SqEXC6n0WhSqRRjr2cE77F4dHQ0LCyMTCbPdamgZeIq\nhEQikclkFAqlp6cnPz8/MjISC2/1AdcIajSa2NjYgYEBkUhkZmZmoBqCIM+ePXv37t2uXbtQcW9+\n4BrBxMTElpaWe/fuoTbXNQHwe6/u5MmTcrm8pqbmfyl8ALcInjlzpqysrK6uDpXDHdMCh9EqJyeH\nyWR++vQJB1v4g3kEa2trHRwc5rfMWBDoNZ+Y+pLgLK8NVlRUuLu7k0gkFotVUFCwYcOG6upqk307\nGAX0CfPUbDM92NTUZG9vLxKJVCpVW1tbXFycoUVs8ug1myEQJmebmqIlJiYmMDAwISEBpfJdAKC8\nw/r06dPQ0FB0NU0cfevg1MRpHzQ3Nx8YGCCRSCi4tkDQtw5OavwzZaPRaD09PSj5tjAwtBUTCAQC\ngUCn03NycgAAPj4+FRUVaDi2cNBnuJmaTTdFo9HU1tZaWVlBCJuamigUSmlpqXYs3rt377zHuIUC\nCiMJgUBQq9XaV7zYbHZeXl56erqtrW1wcPCWLVsM1zd1DC+E8vJyFouF6ZtXpoyhEbxw4QKDwTDK\nAYWJYOj+oO5EZ2RkxNzc3OBWscAwtB/ULQ1t+ORyOZ/Pf/z4MRruLQDQv/Xx6tWrmpqaly9foq5s\nmmCyy9/X10cmk1GXNU1M6F+jFij/AfqKUkXG5hijAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=3712, label=\"[CH2]C1CC(=S)CCC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.32756,0.0648372,-6.13526e-06,-3.26707e-08,1.48777e-11,29218.8,28.8706], Tmin=(100,'K'), Tmax=(1079.53,'K')), NASAPolynomial(coeffs=[16.6644,0.0384528,-1.69237e-05,3.29434e-09,-2.37164e-13,23701.7,-60.4113], Tmin=(1079.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-C=SCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(C=S-CsCs) + other(R) + group(Ss-CdH) + other(R) + group\n",
       "(Sd-Cd) + other(R) + ring(Cyclohexane) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1CC(=S)CCC=1S\"), Molecule(SMILES=\"C=C1CC(=S)CC[C]1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "C=C(C)[C](SC(C)(C)C)SC(C)(C)C(484)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGoAAABfCAIAAACP9MXeAAAABmJLR0QA/wD/AP+gvaeTAAAL8UlE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\n",
      "text/plain": [
       "Species(index=484, label=\"C=C(C)[C](SC(C)(C)C)SC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.4505,0.211957,-0.000232851,1.38878e-07,-3.3574e-11,-9082.35,51.2606], Tmin=(100,'K'), Tmax=(999.95,'K')), NASAPolynomial(coeffs=[27.6761,0.0794432,-3.40687e-05,6.34929e-09,-4.3986e-13,-15707.3,-108.554], Tmin=(999.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R)\n",
       "+ group(Cds-CdsCsCs) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R) +\n",
       "radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)=C(SC(C)(C)C)SC(C)(C)C\"), Molecule(SMILES=\"C=C(C)[C](SC(C)(C)C)SC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tSs(CsR) = 2\n",
      "\t\tCs(RRRR) = 4\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\t\tCs(CsRRR) = 6\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-CsCd = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 14\n",
      "\n",
      "Uncertainty dG =  4.472135955  kcal/mol\n",
      "==========\n",
      "C=C1C=C(CC)SC1=S(4867)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF4AAAA6CAIAAAC21Xl1AAAABmJLR0QA/wD/AP+gvaeTAAAJPUlE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\n",
      "text/plain": [
       "Species(index=4867, label=\"C=C1C=C(CC)SC1=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.245771,0.0639498,-1.57806e-06,-4.83675e-08,2.39376e-11,23126.2,27.3802], Tmin=(100,'K'), Tmax=(986.25,'K')), NASAPolynomial(coeffs=[20.4093,0.0257104,-9.63886e-06,1.84307e-09,-1.36462e-13,17031.5,-80.3534], Tmin=(986.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-\n",
       "CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCd) + other(R) +\n",
       "group(Sd-Cd) + other(R) + ring(2,3-dihydrothiophene)\"\"\"), molecule=[Molecule(SMILES=\"C=C1C=C(CC)SC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\t2,3-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "C=C1S[C]2SC1CC2C(3340)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF4AAAAxCAIAAADcEom2AAAABmJLR0QA/wD/AP+gvaeTAAAHwElE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\nRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3340, label=\"C=C1S[C]2SC1CC2C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.00795,0.13249,-0.000172348,1.12104e-07,-2.83552e-11,22964,-1.48131], Tmin=(100,'K'), Tmax=(975,'K')), NASAPolynomial(coeffs=[23.4859,0.0278969,-1.14314e-05,2.07216e-09,-1.41137e-13,17992.8,-123.829], Tmin=(975,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-CsSsSsH) +\n",
       "other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCs) + other(R) + group(Ss-CsCd) +\n",
       "other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsSsSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1S[C]2SC1CC2C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsSsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsSsSsH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "CC1[CH]C(=S)CCC=1S(3710)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAA5CAIAAAC+m0KnAAAABmJLR0QA/wD/AP+gvaeTAAAJAElE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\n90wWx7LKSSyjVqux+A8Df6EIYsR/AT+XH1Rum7n4AAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=3710, label=\"CC1[CH]C(=S)CCC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.272603,0.0649362,-2.50283e-06,-3.8215e-08,1.71079e-11,25469.7,27.3991], Tmin=(100,'K'), Tmax=(1068.14,'K')), NASAPolynomial(coeffs=[17.4428,0.0378495,-1.67232e-05,3.27713e-09,-2.37391e-13,19678.8,-66.506], Tmin=(1068.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-C=SCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(C=S-CdsCs) + other(R) + group(Cds-CdsC=SH) + other(R) + group(Ss-CsH) + other(R) + group\n",
       "(Sd-Cd) + other(R) + ring(Cyclohexane) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1=CC(=S)CC[C]1S\"), Molecule(SMILES=\"CC1[CH]C(=S)CCC=1S\"), Molecule(SMILES=\"CC1C=C([S])CCC=1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\t\tC=S-CdsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsC=SH = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "CC1CC[C]2CSC=1S2(2769)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE0AAAA7CAIAAACxEJA7AAAABmJLR0QA/wD/AP+gvaeTAAAIx0lE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\nuP79rSt0dHQwGAwvbdxcwrs6/3v4Fz9hSBMg/ZJ7AAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=2769, label=\"CC1CC[C]2CSC=1S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.26924,0.125591,-0.000173292,1.2453e-07,-3.36922e-11,23147.2,-0.401241], Tmin=(100,'K'), Tmax=(675.42,'K')), NASAPolynomial(coeffs=[15.0359,0.0428705,-2.03262e-05,3.89029e-09,-2.70398e-13,20628.9,-75.0031], Tmin=(675.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsSsHH)\n",
       "+ other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-\n",
       "CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC[C]2CSC=1S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C[C](C)CSSC(C)(C)C(116)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHUAAAAtCAIAAAAfu7NxAAAABmJLR0QA/wD/AP+gvaeTAAAHB0lE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\n",
      "text/plain": [
       "Species(index=116, label=\"C[C](C)CSSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95017,0.140296,-0.000166721,1.22926e-07,-3.8583e-11,-4378.15,41.8415], Tmin=(100,'K'), Tmax=(764.71,'K')), NASAPolynomial(coeffs=[11.0875,0.0720892,-3.29122e-05,6.25541e-09,-4.35365e-13,-6371.85,-17.5581], Tmin=(764.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-\n",
       "CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)\n",
       "+ group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.36340601177  kcal/mol\n",
      "==========\n",
      "C=CC1=CC2CSC=2S1(5799)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGAAAAAuCAIAAABYqItzAAAABmJLR0QA/wD/AP+gvaeTAAAJEElE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\ngg==\n",
      "text/plain": [
       "Species(index=5799, label=\"C=CC1=CC2CSC=2S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.99497,0.132819,-0.000193682,1.35554e-07,-3.62979e-11,28713.6,-5.45622], Tmin=(100,'K'), Tmax=(927.64,'K')), NASAPolynomial(coeffs=[24.8374,0.0171266,-6.62025e-06,1.12903e-09,-7.29838e-14,23735.1,-132.894], Tmin=(927.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-\n",
       "CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) +\n",
       "other(R) + group(Ss-CdCd) + other(R) + polycyclic(PolycyclicRing)\"\"\"), molecule=[Molecule(SMILES=\"C=CC1=CC2CSC=2S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C[C](C)CSC(C)(C)C(51)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAAuCAIAAABcXVtOAAAABmJLR0QA/wD/AP+gvaeTAAAGT0lE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\nbm5WKBRbdP5OEcZfVnYm/wFf/Al4lQn4twAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=51, label=\"C[C](C)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.916507,0.115273,-0.000108882,6.4186e-08,-1.67184e-11,-5273.07,35.5293], Tmin=(100,'K'), Tmax=(895.14,'K')), NASAPolynomial(coeffs=[9.56116,0.0684547,-3.04315e-05,5.76182e-09,-4.02141e-13,-7148.95,-13.8592], Tmin=(895.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-\n",
       "CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)\n",
       "+ group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-CsHHH = 4\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.1224989992  kcal/mol\n",
      "==========\n",
      "CCC1=CC(C)=C(SC[C](C)C)S1(4887)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAI0AAABICAIAAABEGeH1AAAABmJLR0QA/wD/AP+gvaeTAAALlklE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\nm6vz0hjKjtMAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4887, label=\"CCC1=CC(C)=C(SC[C](C)C)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24887,0.15296,-0.000141013,6.88827e-08,-1.36277e-11,11291.8,47.936], Tmin=(100,'K'), Tmax=(1209.94,'K')), NASAPolynomial(coeffs=[25.3113,0.0585413,-2.39588e-05,4.38673e-09,-3.01416e-13,4380.6,-95.2928], Tmin=(1209.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) +\n",
       "group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + ring(thiophene) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"CCC1=CC(C)=C(SC[C](C)C)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 3\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.75832409459  kcal/mol\n",
      "==========\n",
      "S8J(8)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJcAAAAeCAIAAACuQhs+AAAABmJLR0QA/wD/AP+gvaeTAAAFSElE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\nYII=\n",
      "text/plain": [
       "Species(index=8, label=\"S8J\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45223,0.152998,-0.000361657,3.60361e-07,-1.28299e-10,28080.5,41.4134], Tmin=(100,'K'), Tmax=(893.74,'K')), NASAPolynomial(coeffs=[8.04659,0.0296972,-1.91253e-05,3.71547e-09,-2.45284e-13,29609.1,14.7051], Tmin=(893.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) +\n",
       "gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR))\n",
       "+ other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(SJ-Ss-Ss) + radical(SJ-Ss-Ss)\"\"\"), molecule=[Molecule(SMILES=\"[S]SSSSSS[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Ss = 2\n",
      "\tgauche\n",
      "\t\tSs(RR) = 8\n",
      "\tgroup\n",
      "\t\tSs-SsSs = 6\n",
      "\t\tSs-SsH = 2\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\n",
      "Uncertainty dG =  3.60555127546  kcal/mol\n",
      "==========\n",
      "S=C=S(1050)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADkAAAARCAIAAADohZOJAAAABmJLR0QA/wD/AP+gvaeTAAAB3klE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\nCoU0BAsFeuzXD8ngnrEfm0Fy/QfnbdZ5ekm/QQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1050, label=\"S=C=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.94754,0.0121377,-1.46191e-05,8.66798e-09,-2.0122e-12,12760.5,8.79024], Tmin=(100,'K'), Tmax=(1054.71,'K')), NASAPolynomial(coeffs=[5.41485,0.00278033,-1.31095e-06,2.55964e-10,-1.82568e-14,12240,-3.2445], Tmin=(1054.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"S=C=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  77\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C(C)[C](SS)C(C)(C)C(1432)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF0AAABECAIAAABsyq7HAAAABmJLR0QA/wD/AP+gvaeTAAAHDklE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\n",
      "text/plain": [
       "Species(index=1432, label=\"C=C(C)[C](SS)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95341,0.122813,-0.000105529,4.67533e-08,-8.3696e-12,1545.79,40.2856], Tmin=(100,'K'), Tmax=(1327.47,'K')), NASAPolynomial(coeffs=[23.2541,0.0468557,-1.96991e-05,3.64884e-09,-2.51763e-13,-5146.61,-88.4665], Tmin=(1327.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + gauche(Cs(CsCsCsCs)) + other(R) + group(Cs-CdsCsSsH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(CsJ-\n",
       "CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[C](SS)C(C)(C)C\"), Molecule(SMILES=\"[CH2]C(C)=C(SS)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(Cs(CsCsCs)RRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(CsCsCsCs) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.22102468168  kcal/mol\n",
      "==========\n",
      "CC1C[C]2CCC=1SS2(3882)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAA0CAIAAACimjmXAAAABmJLR0QA/wD/AP+gvaeTAAAHTElE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\nRK5CYII=\n",
      "text/plain": [
       "Species(index=3882, label=\"CC1C[C]2CCC=1SS2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.734781,0.11171,-0.000136944,9.32637e-08,-2.61285e-11,21037,0.615565], Tmin=(100,'K'), Tmax=(861.26,'K')), NASAPolynomial(coeffs=[13.4731,0.0457222,-2.20159e-05,4.30122e-09,-3.04783e-13,18589.7,-65.8071], Tmin=(861.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Ss-SsCs) + other(R) +\n",
       "group(Ss-SsCd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1C[C]2CCC=1SS2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "CC12CC1(S)[CH]CC2=S(4146)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGQAAAA3CAIAAAB1mnhaAAAABmJLR0QA/wD/AP+gvaeTAAAIsElE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\nKhs8yxWhJQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=4146, label=\"CC12CC1(S)[CH]CC2=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.599424,0.101958,-0.000102063,5.332e-08,-1.1303e-11,23886,-0.412578], Tmin=(100,'K'), Tmax=(1128.41,'K')), NASAPolynomial(coeffs=[17.3377,0.0383736,-1.75391e-05,3.38272e-09,-2.39215e-13,19837.9,-89.1156], Tmin=(1128.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-C=SCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsCs) + other(R) + group(Ss-CsH) + other(R) + group(Sd-Cd) + other(R)\n",
       "+ polycyclic(PolycyclicRing) + radical(Cs_S)\"\"\"), molecule=[Molecule(SMILES=\"CC12CC1(S)[CH]CC2=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsHH = 2\n",
      "\t\tSs-CsH = 1\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "C=C(C)SC(C)(C)C(67)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE8AAAAsCAIAAACrNnIlAAAABmJLR0QA/wD/AP+gvaeTAAAFpUlE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\nTf1e4PF4Tp48mabgh1rbjPwDzDFjFXZNKn8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=67, label=\"C=C(C)SC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.736721,0.104474,-9.75155e-05,5.03804e-08,-1.07792e-11,-10985.3,28.3714], Tmin=(100,'K'), Tmax=(1109.7,'K')), NASAPolynomial(coeffs=[15.2274,0.0469312,-1.97342e-05,3.65279e-09,-2.5226e-13,-14528.4,-50.3082], Tmin=(1109.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)SC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(CsR) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "C[C]1SC(=S)C2(C)CC12(3202)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFIAAABBCAIAAADNDGT5AAAABmJLR0QA/wD/AP+gvaeTAAAIQUlE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\n8G+LrT4ccv3ACgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3202, label=\"C[C]1SC(=S)C2(C)CC12\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.82128,0.0987906,-8.86073e-05,4.00035e-08,-7.21679e-12,16988.5,-1.94522], Tmin=(100,'K'), Tmax=(1326.63,'K')), NASAPolynomial(coeffs=[20.947,0.0331553,-1.43941e-05,2.70915e-09,-1.88728e-13,11212.9,-113.117], Tmin=(1326.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCs) + other(R) + group(Sd-Cd) + other(R)\n",
       "+ polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"C[C]1SC(=S)C2(C)CC12\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tC=S-CsSs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "C=C(C)S[S](502)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEQAAAArCAIAAABO07lqAAAABmJLR0QA/wD/AP+gvaeTAAADrUlE\nQVRoge2YT0gjVxzHf+lua2G3YhhJzcaQXrZGiyAWMdCI9SKIQehBe5qr1oO5hpw8LEtDaWGuXtaO\nuEKFbiFoZQkWdes/MGjsn7RrjC6JK0qqSzLZmEwy3x4m0G6022Qyxqzkc8r7zXu/3+/zYMh7owFA\n14W3rroBNanIlCs3S10wJVDQQ6dBSifoPQMZPyHmQ7Vyl1zmjx/o1vv08Rd0812Khim0/CbLREP0\n0ed04x0iohoT1ZhUzF3yd+b2Hdqbp8TJZeTOyjQ2NjqdTkEQLqPGKzT1EyTyfUvLLvI/olRMzeQA\nAITDYZZlGYbhOC6dTqMEpAQEHmNrXMWU9O/B+vq6xWJpaWlZXFxUsQaASCRyQTSdxJP7AARBSCQS\nxVehnLEkSTzP19XV2Wy2vb294guIoshxnMFgkCQJAH55iNN9ZESk4tj1YHMcQDgcNhqNPM8XWStX\nRkYQhNHRUa1W63A4YrGY4uxzc3Nms9lqtW5sbGRDkafYfICle1j+Cr99h7MXctjj8TQ1NXV1dfl8\nPsXlLpaR2dnZ6e/vr6+v53k+u695s7u7a7PZTCbT9PR0nmtTqRTHcQzDDA4OHh8fF1RO5nUyMvPz\n883NzZ2dnVtbW/lkjEajdrtdq9W6XK54PF5oQ5FIxG6319bWchwnimJBa/9fBoAoimNjYzqdjmXZ\no6Oj/5omv28Gg4Fl2VAoVFAfOXi93o6ODrPZvLCwkA0lY/A/wsrXWLqHzQeI/Hl+VV4yMicnJ/Ke\nuVyuZDKZ83RlZaWtra29vX1tbU2pQi5ut3tkZCQ78E0g8BhJAZk0Tvex/fD8/AJkZPx+f09PT0ND\nw+zsrBw5PDxkWVav1/M8n8lkimj+Av7ZtSf3kc7dwRwKlgEgSdLU1JTRaBwYGHA6nTqdbnh4+OJ/\nEhXZHMfOj3j5V0744OBgaGhodXUVymRk4vF4X19fdXX19vZ2UV3mSVLA0xmsfoOfv8Tv3yMZlcNu\nt5uIHA4HlMkEg8FAIABgZmamt7dXxYbz4tVzkCRJXq/37OwMgJJT8+Tk5MTEhJoHxIJ4+xZ98CnF\nnssjjUbT2tpaVVVFyq4AuJIPOr9O0YtnJKVJfEnPluj2nfNTSn45U4y+jfZ/otgB3aiiGhM1fnZ+\nypsjw9wl5u7rp1yrrzMVmXKlIlOuVGTKlYpMuVKRKVcqMuXKtZJRcgXo7u6WJEn1VopHiYzFYpF/\naDQaVZsplqIuZ1arVa/Xq9VK8Wiu5kJ/OfwNYT0edH1ec3UAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=502, label=\"C=C(C)S[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.08643,0.0434779,-4.26385e-05,2.33289e-08,-5.32038e-12,15507.3,19.7477], Tmin=(100,'K'), Tmax=(1040.35,'K')), NASAPolynomial(coeffs=[8.18206,0.0200416,-8.84807e-06,1.67616e-09,-1.17237e-13,14238.9,-9.90143], Tmin=(1040.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCd) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(SJ-Ss-Cs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)S[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.16506350946  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)SC(=S)C(=C)C(1719)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAA9CAIAAAAVhhGQAAAABmJLR0QA/wD/AP+gvaeTAAAI00lE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\n",
      "text/plain": [
       "Species(index=1719, label=\"[CH2]C(=C)SC(=S)C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.549433,0.10098,-0.000107478,6.07529e-08,-1.38733e-11,35925.5,32.7765], Tmin=(100,'K'), Tmax=(1056.56,'K')), NASAPolynomial(coeffs=[16.4766,0.0365207,-1.59651e-05,3.00953e-09,-2.10117e-13,32327.7,-50.3007], Tmin=(1056.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) +\n",
       "gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SCd) + gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R) +\n",
       "radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)SC(=S)C(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 4\n",
      "\t\tSs(RR) = 1\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.08220700148  kcal/mol\n",
      "==========\n",
      "CC12CC=C(C1)S[C]2S(3112)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFUAAAA5CAIAAADIofAsAAAABmJLR0QA/wD/AP+gvaeTAAAI4ElE\nQVRogeWbf0yS3x7HD1Jf10KuP4CQumXUKGn+SF1NLWqFfVc4wxamK/M6F21ZbtVtruWmmTlm12xT\nK7T8tru+ztCxaSUroqF9U1PMzGu/qG8B+TVTQnxQAYFz/4CsTIkfD+b2ff3Fc57P83mf93OeH+c8\n54CBEIK/MV4/uwI/mTnt32g05uXlbdu2zXMSc9e/RCKh0+n9/f21tbUelIFzD7VanZqaSqPRmpqa\nPK0159pfKBSGhoZSKJSuri4Gg+FxPafOVnJysq+vb15e3rt371BvioGBAQ6HExwc/PDhQ9STz4QT\n7V9ZWdnZ2SkWiyGEDAYjKiqqoqICQRBUmqGioiI0NJROpz9+/DgmJgaVnA7h4HlqamoiEAgvXryw\nbppMJrFYzOFw8Hg8h8MRi8UWi8W1FlAoFNu3b4+Kiuru7nYtgzs45F+lUlEoFJFI9P0utVrN5/PD\nwsJoNFpubq5CoXBc22w283g8f39/Ho83MTHh+IEo8mP/Y2NjERERBQUF9sNkMllWVhaBQGAymQKB\nwGg02o9/9uxZTEzM5s2b5XK5E/VFmx/7T01NTU5OdvDyHh8fFwgETCYzICCAy+U+efLk+xiDwZCb\nm0skEvl8vst3DVr8wH9JSUlkZOTY2JizeZVKJY/HW7ZsWWRk5IULF9RqtbW8vb09NDQ0Li7u7du3\nLlQXdez5F4lEZDLZnVedwWCoq6tjsVj+/v4ZGRlsNjsgIKC0tNRsNrucE11m9C+Xy8lk8oMHD1CR\nef/+/c6dOzEYTEdHByoJ0WJ6/1qtNjg4uKysDEWl+vr61atXs1gsFHO6zzT9HwhhWloag8HIzMxE\nsaMxMjISERHR399fU1ODYlo3mcZ/QUGBRqMpLS1FVwlBEDwef/Xq1aNHj378+BHd5C4z1X9dXd2V\nK1du3Lgxf/58dJVGRkbweHx4ePj+/fuPHz+ObnKX+cZ/b2/v4cOH6+vrFy1ahLoSgiA+Pj4AgLy8\nvEePHjU0NKAu4QJf/Gs0ml27dpWVlYWHh3tCyXr9AwAWLFhQWVmZmZk5PDzsCSGnsPk3m8179uxh\ns9m7d+/2kNLIyIi1/QEAmzZtYrFYp06d8pCW49j8Hzt2zGKxnD17dmBgQCqVekLJev9PbhYVFd26\ndau5udkTWk5gfQ3icLjGxkYIoVwuJ5FIKpUK9TdtXFzcnTt3vi65ffs2jUZzoXONIjb/jY2Ny5cv\n1+l0EMKioqItW7agPjJZv359a2vrlMKUlJSTJ0+iK+QUX/p/e/fuPXHiBITQZDJFRUVdu3YNXSU6\nnd7b2zulcHBwkEKhyGQydLUc54v/oaEhCoXS3t4OIezu7iaTyR8+fEBRacmSJUql8vvy69evh4WF\n/fB7gYf4pv9fXV0dEhJiMBgghDk5OUlJSSgq4fH44eHhaXclJCQUFhaiqOU4U8c/bDb79OnTEEK9\nXk+n04VCISoyFosFi8WaTKZp9/b19ZFIpO/vjllgqn9rVXp6eiCEra2tixcv/vTpk/syCILgcDg7\nAeXl5dHR0W59FzAg8LkQtvwHNp+BXVVw6KWtXJo3NfKrkmnGv5cvX163bp21rY4cOXLgwAHX6/SZ\nvr6+wMBAOwFms5nBYLg14u7+L3x9Bxp00GyCmnfw6e+2cmf9WyyWrVu3FhcXQwh1Oh2VSr17967r\n1YIQQvj8+fNVq1bZj3n58iWRSOzo6LA+C6uqqioqKpzQeHAWmgzTlNv1P+/7HhEGg7l06VJ0dHRC\nQsLKlSvLy8sPHjzY09OzcOFCl3tZk4MfO1Cp1Hnz5m3YsMFsNmOxWKPRaK0JDofz8fHB4XC+vr54\nPH5y08/PD4fD0Wi0FStWAAAAjgLeSsDi9WCBv+MVw8AZ1j8UFRWJRKL79+9jMJi0tDQSiXTu3DnH\n805BIpEUFhZKJBI7MYcOHVIqlQ0NDV5eXnq9vrOzU6fTEYlEnU6HIIhOp9NqtVqtdnJzeHgYQRAm\nk2kbTRtHgUIK1C+B2Qj8aWBFHPjFBwAAmk5PI7Yp1/ZjpqvJ2gvi8/kQQrVaHRgY2NLS4sTV+C1C\noZDNZtsJ4PP5dDpdq9W6LPEFow6+vgOf/GbbdPb+n6S7u5tAIFg7LTU1NZNdA+cqYzQ2NzcnJiZu\n3LhxphipVPr15BoKmAzwwdnP2V31DyHMycnZsWOH9XdiYmJ+fr4j6haL5enTp+fPn2exWL6+vrGx\nsdnZ2VKpdNpgpVI50+Sac/T8DjXvoHkCGkfhGzHs+s1W7o5/vV6/Zs2a6upqCKFCoSCRSK9evZo2\n0mKxyGQyHo/HZDLxeHxkZGR2drZYLLY/vBsdHV27du2ZM2fsV8Mhhl7BrirYfAY+LIK9N6D+c1/T\nHf8Qwra2NhKJNDAwACEUCoVTngIqlYrP53M4HDKZHBQUxOVyBQLB4OCgg3Xet29fUlLST5wFc2j+\nNysrKyUlZXJTo9EIBAIul0ulUv38/DgcDp/Pf/PmjbPaxcXFISEhCII4eyCKzPj++5qxsbGQkJCM\njAwsFiuRSFpaWoKDg+Pi4phMZmxsrLe3t7OvQwCASCRKT09va2sLCgpy4XDUcPA8FRYWenl50Wi0\n/Pz8oaEhN8+6XC4nEon37t1zM4/7OLH+R6/XCwSC+Pj4pUuXZmdnv3792jVJ6+RaSUmJa4ejiyvr\n31QqFY/Ho1KpsbGxfD7f+tXMQSwWC4fDycjIcEHXE7i+/s9sNluXABEIBC6X6/hMcUNDw/j4uMu6\n6OLQ888+Go2mtrb24sWLRqMxLS0tPT2dRCLZ9hl14E8x0PwJTOPAZzH4ZywIoLn7xEIXFM+lTCbj\ncrkBAQHx8fG2btJMY/I5AwrtPwW9Xn/z5k1vb++EhATwRyGI/jfA/oKuBIqg7/8bnlwDuEXOjsln\nEw/7n2lMPmfwsP9JJkaB8iHQ/QXC/jUbcg4zW+u/5y8EQZsB8tcsyTmMh/3/rxoMK4DFBCbGgKIZ\n4CielXMeD1//ajlQ/QGQPoD1Br7LwIpfgfc/PCjnPLN1/89V5tz/P2aZv7v//wM2+VS4f50x7gAA\nAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3112, label=\"CC12CC=C(C1)S[C]2S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.907831,0.112046,-0.000125869,7.40181e-08,-1.7591e-11,21155.8,-1.33858], Tmin=(100,'K'), Tmax=(1014.76,'K')), NASAPolynomial(coeffs=[17.4668,0.0396163,-1.88038e-05,3.67946e-09,-2.62072e-13,17426.7,-90.2546], Tmin=(1014.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group\n",
       "(Cs-CsSsSsH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsSsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC12CC=C(C1)S[C]2S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsSsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tSs-CsH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "S2JJ(13)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACkAAAARCAIAAADPKxJhAAAABmJLR0QA/wD/AP+gvaeTAAABIklE\nQVRIieWUv0oDQRCHf9FABHOnYCEkhBQBX8DSB/BNDvt7hmDlC9wV6a4LNmlcsTERWwsRUYmEuKV/\nSIaESw7HIoET3E12U3hFfuUsfN/ODLs5ZkZG2chKvMbuvLo8IXQv8dlFMoZTRuUIewd2YAOCxv14\nju19HJ4gv4XBG/o31m4TAivTrnMSq48MY0CY71sIIYRIb1Qs4fUK4w+7Xn9HQyCiMAyllGnfjuO4\nrpteKSZ+avHtGXdO+aHJ8WBWXmr0PG8xIYoiAL7vM/PcPetbMZcJ8csF3zVWG/xfAhEFQSClTN2L\nksTcrq/u1hM07/s+wlcP3wmmI/SuUSxZ79uAkGPlFt+f0e9gKLFZwG4VtWMUduzcBgSN+1+yrv95\nlu4fRrAFOP+JnvMAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=13, label=\"S2JJ\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.38754,0.00174496,1.04852e-06,-3.45374e-09,1.76487e-12,14378.7,7.60685], Tmin=(100,'K'), Tmax=(871.68,'K')), NASAPolynomial(coeffs=[4.18227,0.000176343,1.71505e-07,-4.78095e-11,3.58381e-15,14161.2,3.42898], Tmin=(871.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), molecule=[Molecule(SMILES=\"[S][S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  16\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C1CSS1(1572)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAD0AAAApCAIAAAAJR7YzAAAABmJLR0QA/wD/AP+gvaeTAAADB0lE\nQVRYheXZTU8TQRzH8V9dBBOgUiWIIGEDSbNbazx5AhIDGMPRQ2PiyZaEV8AZuCwJcOANABqNvAQT\nY2qIiFcD4WIQbK3tlgSKKZSGdtvhsPKwSvdhZrbE+L0R4M+H3UlntvUQQvAPduWyAZSxuhVF8fl8\nyWSSi8ZBhCFFUYLB4OzsrCiKm5ubLKOcRu/W0dvb24SQ+fn5KtMp3efRelWm07j/RutVk+7YXQmt\nVzW6M7c5Wq86dAduO2i9KtDtuu2j9RYWFlyl23I7Reu5Srd206H13KPXGDbPwgG23mNvC1oeje3o\n6MFNP4BoNNrS0kKxGYfDYQADAwPRaLSrq4vH/n6S4b9YfUW+vSNHB6Skkb0YWXtDCNE0jfHauHHV\nje5lhWhHHKefxp1udH95QTbeksNdXtPPx5duXN+BEOJLWH2JUgE3/Oh+hNpGXgsyHA7v7OzIstzX\n1+fxeKjnhEKhkZERD7nweaeYw48VHKRw/zn1H/ijTCYzODgoSVIkEmGZEwwGW1tbK78OakdkWeFy\nTwkhqqpKkjQzM8NroHGdrC/iTg+87SgVkPiMhjamK3ySqqr9/f3Dw8Ojo6MA8vn85ORksVh0Osfv\n95/eK6P79gPEPmA/CaEOTZ2QnwCIxWKiKDKiI5GIjgYgCILP56NwNzc3n31hfjvK5fLQ0JCiUC6Y\nVColSdL09DTdr5tkvc+n0+lAIEBB19FTU1NUMItsnaso6K6iif1zrCO6jp6YmGCAWeTgucEmXUeP\nj48zuaxy9pyWTqdlWTah66/TbqMJxXOxqqq9vb25XO7C787NzY2NjTGrrKuwz5uWzWa9Xu+Fh/VS\nqSQIgtOBFNG4f7f2GvW30NGDmmvI/kRiBfeecbWZVWP9I5XKJnD3KYRaAGjqRFMnL5OdGN6PbWjD\n9yjyGX4YBzGsk0IO8SXsfnXjsG4Zg/s0Fw7rlvH4vOFqPcSH2E9xGGU7Bvf6In7FUdZQPET8I6/D\nus0Y1snuBhKfzg7r3Y9Rd52rzSwe6/sy+l8/T7usjgEqRvmyVPcyxAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1572, label=\"C=C1CSS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.60143,0.0490521,-5.38244e-05,2.9707e-08,-6.37497e-12,22864.5,13.3241], Tmin=(100,'K'), Tmax=(1147.2,'K')), NASAPolynomial(coeffs=[12.5677,0.0108152,-3.8283e-06,6.52898e-10,-4.34055e-14,20348.5,-41.0878], Tmin=(1147.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-SsCs) +\n",
       "other(R) + group(Ss-SsCd) + other(R) + ring(1,2-dithietane)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CSS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\t1,2-dithietane = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\n",
      "Uncertainty dG =  2.04633819297  kcal/mol\n",
      "==========\n",
      "C=C(C)CSC(C)(C)C(106)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAAuCAIAAABcXVtOAAAABmJLR0QA/wD/AP+gvaeTAAAGy0lE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\n",
      "text/plain": [
       "Species(index=106, label=\"C=C(C)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70016,0.129384,-0.000139122,8.46094e-08,-2.12062e-11,-13402,32.7938], Tmin=(100,'K'), Tmax=(959.39,'K')), NASAPolynomial(coeffs=[16.0078,0.055553,-2.3686e-05,4.39377e-09,-3.0317e-13,-16799.7,-51.9028], Tmin=(959.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.03108891325  kcal/mol\n",
      "==========\n",
      "[CH2]CC1=CC(C)=C(S)S1(4532)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHUAAAA6CAIAAAABaIFSAAAABmJLR0QA/wD/AP+gvaeTAAAJj0lE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\nykgAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4532, label=\"[CH2]CC1=CC(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.592541,0.0838688,-4.17262e-05,-1.89336e-08,1.68686e-11,26035.3,32.8246], Tmin=(100,'K'), Tmax=(956.18,'K')), NASAPolynomial(coeffs=[24.4051,0.0202556,-6.18868e-06,1.08912e-09,-7.98101e-14,19382.4,-96.4455], Tmin=(956.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(RCCJ)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]CC1=CC(C)=C(S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tRCCJ = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "C=C(C)C(=S)C(C)(C)C(507)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFAAAABBCAIAAADJ+bTEAAAABmJLR0QA/wD/AP+gvaeTAAAGmElE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\n",
      "text/plain": [
       "Species(index=507, label=\"C=C(C)C(=S)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01938,0.105385,-8.85273e-05,3.97472e-08,-7.3239e-12,-1983.73,31.4314], Tmin=(100,'K'), Tmax=(1281.07,'K')), NASAPolynomial(coeffs=[18.0783,0.0457549,-1.8708e-05,3.41381e-09,-2.33558e-13,-6876.88,-65.4345], Tmin=(1281.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(C=S-CdsCs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Sd-Cd) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C(=S)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tC=S-CdsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  2.98956518578  kcal/mol\n",
      "==========\n",
      "C=[C]C1=CC(C)=C(S)S1(5300)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGMAAAA6CAIAAAAr2HD9AAAABmJLR0QA/wD/AP+gvaeTAAAJuUlE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\n",
      "text/plain": [
       "Species(index=5300, label=\"C=[C]C1=CC(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.52583,0.0975388,-9.90588e-05,4.83498e-08,-8.84283e-12,39381.6,32.708], Tmin=(100,'K'), Tmax=(1527.03,'K')), NASAPolynomial(coeffs=[26.1312,0.0117133,-1.61028e-06,6.84676e-11,9.55984e-16,32494.9,-107.321], Tmin=(1527.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group\n",
       "(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(C=CJC=C)\"\"\"), molecule=[Molecule(SMILES=\"C=[C]C1=CC(C)=C(S)S1\"), Molecule(SMILES=\"C=C=C1[CH]C(C)=C(S)S1\"), Molecule(SMILES=\"C=C=C1C=C(C)[C](S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tC=CJC=C = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "CC1CC([S])=CCC=1S(3592)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAG4AAAA5CAIAAABYsonjAAAABmJLR0QA/wD/AP+gvaeTAAAJZElE\nQVR4nO2ce0xTSx7HxyIYoS2Vh+3yugIKSlwBSVU85RHCEhvBxMhGgs/4AIzGoFEIMdHV67qoV40J\nYjB6WSx3dSvrJi0WLCmxnFaM4BNEilap2KsCLVAQKLT97R8He+9FXtKeU6P7+avMmfl9p7/OOfP7\nzcxhBgCg/2MPaI7uwLfDTEd3YHLevn2rVCqVSqVcLn/9+vWzZ8/8/f0d3akx+BpdaTQa6+rqlEql\nQqGor6/38PDg8XgYhmVnZ+M4npCQIJfLfXx8HN3N0XwtrtTpdNXV1QqFQqlUNjc3R0RE8Hi8jIyM\ny5cvs9lsa7WgoCCDwZCUlCSXyz09PR3Y4c+Z4ahpBwCampqIoadUKvV6PY/HI0ZfZGSkm5vbBG0P\nHz5cWVkpk8kYDAZlHZ4Uql359OnTu3fvEs++7u5uDMMwDOPxeFwud9asWVO3c+DAgdraWqlUOrHT\nKQUopKysjE6nb9y48eLFiw0NDWazedqmLBbLjh07kpKSBgcH7dhDW6B0VGZnZ7PZ7Ly8PLtYM5vN\n6enpJpNJKBQ6OTnZxaZNUPm7BQYGNjQ0AIBcLm9vb7fdoNFo5PP5W7dutVgstlv7ZLQXnt+Euz9B\nzY/w6GfoVI2U3/nb6Jp/LKEuRG9sbHRyclq8eDFCaNeuXWq12nabLi4uZWVlarV63759tlsbofm/\nyNkNRWUhLA/NS0C/1k+xHXWuFIvFq1evRgi1tLTo9fply5bZxayrq6tYLFYoFCdOnLCLQWRoQ/Pi\nkYsbojkh1g/oz+lTbEepK1NSUogPycnJNJrdpN3d3SsqKkpLS8+dO2cHc3Qf9FqGBvRf2o6iEP39\n+/cqlSo2NhYhJBaL9+/fb1/73t7eUqk0NjaWyWRu3759ekbMZrOTkxMK+yvS3EFP/onMQ8gjBAX/\nBbl8il7lRydqb7en9YRcuXJl/fr1ANDZ2clgMPr7+8lQefHihZ+fn1AonGJ9o9GI43h+fn5ycjKb\nzX7z5s0fLg/1wcvb8Lh45M/Jph2KRqVYLE5NTUUI3b59Oy4ubvbs2WSozJ8/XyKRJCUlMRiMVatW\njVmnu7sbx3Eiy3ry5EloaCiGYZs3by4qKhqd1zu7oXnxqPanqcpP59f/QgYGBtzd3fV6PQCkpaUV\nFRWRKnfv3r25c+fiOG4t0Wg0JSUlGRkZYWFhrq6uGIbl5uaKRKIPHz6M0b7hF+hqBfMwDH0EdRU8\nKh4p/xpGpUwmi4yMnDNnztDQUGVl5dmzZ0mVW758eXFxcWpq6o4dO/R6vUKhUKvVUVFRPB7v1KlT\nGIaxWKyJ2v+Ji1qrUa8WOc1CrB/QorVTFbbneBiHzMzMM2fOAIBMJuNyuRQoAkBCQoKPj8/JkycV\nCgU1ySXpoxIAxGJxTU0N+l08RAGdnZ1lZWXR0dHUyCFE/qisr69fuHAh8TkoKOjx48dkKwLAq1ev\nOBwOsVxy/vz5jx8/UiBKeoguFovXrFmDEGpqarJYLOHh4WQrIoRu3brF5/NpNFpnZ+eRI0eoWewg\n3ZUikcia5BCJIwX8PrNKSkr6opXQ6UPqmH/z5o23t7fJZAIADMMqKytJlSPo6elhMpl9fX0AsHbt\nWoFAQIEoAJDrysLCws2bNwNAe3s7i8UyGo2kyhEIhUI+nw+f4lmdTkeBKJD9rLTeaBKJJDEx0cXF\nhVS5UaLV1dXh4eEeHh4UiCJE5g1uMBiYTGZvby8ArFu3rqSkhDwtK8PDw56enkQ2nZWVdfr0aQpE\nCciKK3t7e48cORIcHEyn0xFCHA6HmjmntrbW39/f398fAEQiUXV1NQWiBPZ05du3b4mdWKVS2dra\n6uvr29bW9vz580WLFhUUFNhRaAKssdfDhw/pdHpoaCg1umhcVw71oVdVqOsVMg0ghi/yx5BnyOe1\nBgcHFQqFQqF48OBBXV2dp6cnsZG9b9++oKAghJBIJEpMTJTJZAsXLiT1a1gRiUSlpaWI2sxqhLHv\n+ydX4eVtMPaB2QRdrfD0F+uVjo4OoVC4d+/eqKgoNzc36yrL+/fvx7QkEAgCAgJaW1tJeDqNRqVS\n+fr6EltmS5cuvXPnDgWiVsZxJf53MI0RuAQFBbFYrOTk5Pz8fBzHidhtUi5cuLBgwYJ3797Z0tGp\ncPr06Z07dwJAW1ubl5cXEc9Sxogr4+Pj4+Pjfyt+VAwvJNA/OiLDcXxgYGAaMsePH1+yZAmxZEke\nsbGxIpEIAAoLCzds2ECq1ueMuDI6OnrlypW/FRv7oKUcas+A4h/Q9B8wGmxXysnJWbFiBREbkUFH\nRweTySS2Ovh8/vXr10kSGo/J4spR+xs2YLFYMjMzExMTSVo9FAgEKSkpAGAwGBgMRnd3NxkqEzBZ\ntkPsb/T+avv8NmPGjMLCQm9v77S0NJPJZLvBUVin7KqqKi6X6+7ubneJiRnHlY3/Qt0aZDGh4X6k\nqUF0+5wLpdFoJSUlJpNp27ZtFovFLjYJhoaGpFJpcnIyckgYRDD2YO1sgUc/Q82PoDwFz/4Ng/a8\nWfr7++Pj43fv3m1Hm1KplNjqMJvNHA6npaXFjsanCKXHr6wYDAYul3v48GHbTfX09FRUVCxYsCA9\nPR0AhoeHjx49arvZaeCwU786nS4uLm7Lli0HDx780rZarZbIUHEcV6lUkZGRM2fObGpqwnGcsrRq\nDBzyAxJotdrg4OBLly5NWnPUMYqAgIBNmzYVFRU1NjZa43CBQMBms5ubm0nu9bg40pUAoNFoAgMD\nr1279vmlrq4ukUiUm5uLYRidTg8LC8vIyBAKhVqtdjxrBQUFAQEBGo2GzC6Pi4NdCQAqlcrPz6+8\nvBy+9BjFWBw7diwkJGS8BQFScbwrAUCpVDKZzJCQEFdX15iYmLy8vPLy8q6urulZy8nJiYiImHbz\naeOwaWcUEonE2dk5NjbW9t1BAMjKymppaZFIJCSd8xqTr8WV9sVisWzYsKGvr+/mzZvOzs7UiH6b\nr4vSaLSrV68CAHHinyJRamSox9nZ+caNG1qtds+ePdQofrOuRAjNnj1bJBLV1dUdOnSIArmv5XVR\nkmAymRUVFXFxce7u7jk5OaRqfeOuRAh5eXlVVVXFxMSwWKyMjAwSlSgOvhyFWq328/MbM62yF9+L\nKwGgsbGRw+EQaRUZfEeuBID79+/PnTtXLpeTYfzbDNEnQCqVbtmy5eXLl3Z/kfy7cyVCSKfTkfHP\nIr5HV5LE/wCsYk7eldJ5IwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3592, label=\"CC1CC([S])=CCC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.160278,0.0791785,-4.88203e-05,6.16441e-09,3.30352e-12,25882.6,32.9832], Tmin=(100,'K'), Tmax=(1069.74,'K')), NASAPolynomial(coeffs=[18.1086,0.0321927,-1.28394e-05,2.37694e-09,-1.66628e-13,20753.8,-62.0882], Tmin=(1069.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) +\n",
       "other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-\n",
       "CdH) + other(R) + group(Ss-CdH) + other(R) + ring(1,4-Cyclohexadiene) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC([S])=CCC=1S\"), Molecule(SMILES=\"CC1CC(=S)[CH]CC=1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\t1,4-Cyclohexadiene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 2\n",
      "\t\tCds-CdsCsSs = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.86138078556  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)SS(1409)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF0AAAAuCAIAAADFpYL7AAAABmJLR0QA/wD/AP+gvaeTAAAEXklE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\n",
      "text/plain": [
       "Species(index=1409, label=\"[CH2]C(=C)SS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.57791,0.0526262,-5.65209e-05,3.12856e-08,-6.9001e-12,23990.3,20.4407], Tmin=(100,'K'), Tmax=(1099.86,'K')), NASAPolynomial(coeffs=[11.5377,0.0164039,-7.12045e-06,1.34197e-09,-9.38503e-14,21799.4,-28.5577], Tmin=(1099.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCd) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)SS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.16506350946  kcal/mol\n",
      "==========\n",
      "C=C1C2[C](CC)SC12S(5101)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGEAAAA6CAIAAAAvLaDAAAAABmJLR0QA/wD/AP+gvaeTAAAIsElE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\nRjnuWylgFAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5101, label=\"C=C1C2[C](CC)SC12S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.686234,0.1087,-0.000121709,7.3088e-08,-1.79617e-11,24087.1,-1.66257], Tmin=(100,'K'), Tmax=(976.91,'K')), NASAPolynomial(coeffs=[15.4132,0.0427805,-2.04946e-05,4.01743e-09,-2.86118e-13,20941.5,-78.9573], Tmin=(976.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-\n",
       "CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCs) + other(R) + group(Ss-\n",
       "CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1C2[C](CC)SC12S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "[CH2]C1(C)SS1(1407)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADgAAAA0CAIAAABQJmwyAAAABmJLR0QA/wD/AP+gvaeTAAAEi0lE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\nCHz7HahoB6JvOIx//tOWa70a0H8A7PHEl02y8GkAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=1407, label=\"[CH2]C1(C)SS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.01177,0.0317997,8.72213e-06,-3.99676e-08,1.90938e-11,29486.4,19.3278], Tmin=(100,'K'), Tmax=(953.08,'K')), NASAPolynomial(coeffs=[14.3391,0.00956174,-2.70548e-06,5.00635e-10,-3.96677e-14,25796.9,-46.5808], Tmin=(953.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsSs) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Ss-SsCs) +\n",
       "other(R) + group(Ss-SsCs) + other(R) + ring(dithiirane) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1(C)SS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tring\n",
      "\t\tdithiirane = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\tgroup\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsCsSsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\n",
      "Uncertainty dG =  2.12132034356  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C(39)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACoAAAAvCAIAAAAabM+/AAAABmJLR0QA/wD/AP+gvaeTAAADPUlE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\n",
      "text/plain": [
       "Species(index=39, label=\"[CH2]C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.47226,0.0257024,1.2092e-05,-3.07169e-08,1.27402e-11,14322.4,12.9937], Tmin=(100,'K'), Tmax=(994.05,'K')), NASAPolynomial(coeffs=[8.5564,0.01995,-7.49038e-06,1.3708e-09,-9.67441e-14,12187.4,-20.977], Tmin=(994.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 4\n",
      "\n",
      "Uncertainty dG =  2.01556443707  kcal/mol\n",
      "==========\n",
      "C=C(C)C=S(224)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEEAAAAmCAIAAAAUZGHwAAAABmJLR0QA/wD/AP+gvaeTAAADlUlE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\nCP8A8/PkS1AGZZwAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=224, label=\"C=C(C)C=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.17404,0.0300697,1.00567e-05,-3.31423e-08,1.4145e-11,12575.3,17.0985], Tmin=(100,'K'), Tmax=(1011.43,'K')), NASAPolynomial(coeffs=[11.1435,0.0182087,-7.36964e-06,1.42496e-09,-1.04185e-13,9553.2,-32.2459], Tmin=(1011.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  49\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C(C)CS(83)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAAlCAIAAABqEOipAAAABmJLR0QA/wD/AP+gvaeTAAADaklE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\nzqrVaplMlq9SCoHwH4FFwR/fWUo8nUlwhgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=83, label=\"C=C(C)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13024,0.0681262,-9.51587e-05,7.83651e-08,-2.59628e-11,545.901,18.8968], Tmin=(100,'K'), Tmax=(845.03,'K')), NASAPolynomial(coeffs=[7.49265,0.0299707,-1.316e-05,2.41672e-09,-1.63198e-13,-242.371,-9.02852], Tmin=(845.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.12132034356  kcal/mol\n",
      "==========\n",
      "C=CC1=CC(C)=C(S)S1(3562)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAA6CAIAAAA4DzAJAAAABmJLR0QA/wD/AP+gvaeTAAAJXUlE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\nAee4sY3vibaZAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=3562, label=\"C=CC1=CC(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.499603,0.0800409,-3.26402e-05,-3.16643e-08,2.2537e-11,15407.8,29.4135], Tmin=(100,'K'), Tmax=(942.53,'K')), NASAPolynomial(coeffs=[25.9813,0.0146622,-3.39614e-06,5.60103e-10,-4.40633e-14,8328.21,-107.85], Tmin=(942.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group\n",
       "(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene)\"\"\"), molecule=[Molecule(SMILES=\"C=CC1=CC(C)=C(S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C=C(C)[C](SSC(C)(C)C)C(C)(C)C(525)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHQAAABGCAIAAACSSifWAAAABmJLR0QA/wD/AP+gvaeTAAAKGElE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\nhE6nW7NmzUJHQZdFau7y4P/byN+VTUIAdgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=525, label=\"C=C(C)[C](SSC(C)(C)C)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7759,0.187799,-0.000168205,7.95574e-08,-1.53583e-11,-13126.1,54.0688], Tmin=(100,'K'), Tmax=(1229.39,'K')), NASAPolynomial(coeffs=[29.338,0.0768049,-3.27796e-05,6.12012e-09,-4.24679e-13,-21514,-117.556], Tmin=(1229.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + gauche(Cs(CsCsCsCs)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cs-CdsCsSsH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) +\n",
       "other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-\n",
       "CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-SsCs)\n",
       "+ gauche(Ss(RR)) + other(R) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[C](SSC(C)(C)C)C(C)(C)C\"), Molecule(SMILES=\"[CH2]C(C)=C(SSC(C)(C)C)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(Cs(CsCsCs)RRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(CsCsCsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsHHH = 6\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 14\n",
      "\n",
      "Uncertainty dG =  4.40879802214  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[CH]C1=CC(=C)C(=S)S1(5771)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJ8AAABECAIAAAAQgHBbAAAABmJLR0QA/wD/AP+gvaeTAAANNklE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\nQsb7H2sWMl53FzJedxcy/w/rvZMmPDx4VgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5771, label=\"[CH2]C(=C)C[CH]C1=CC(=C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.407731,0.0655037,5.76662e-05,-1.27e-07,5.40536e-11,58963.1,42.6614], Tmin=(100,'K'), Tmax=(972.07,'K')), NASAPolynomial(coeffs=[26.0566,0.0336428,-1.2047e-05,2.34078e-09,-1.78675e-13,50178.4,-102.985], Tmin=(972.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R)\n",
       "+ group(Cds-CdsCsCs) + other(R) + group(Cds-CdsC=SCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-\n",
       "Cds)H) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCd) + other(R) + group(Sd-Cd) + other(R) +\n",
       "ring(2,5-dihydrothiophene) + radical(Allyl_P) + radical(C=CC=CCJ)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CC=C1C=C([CH2])C(=S)S1\"), Molecule(SMILES=\"[CH2]C(=C)CC=C1[CH]C(=C)C(=S)S1\"), Molecule(SMILES=\"[CH2]C(=C)C[CH]C1=CC(=C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\t\tC=CC=CCJ = 1\n",
      "\tring\n",
      "\t\t2,5-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\n",
      "Uncertainty dG =  3.51781181987  kcal/mol\n",
      "==========\n",
      "C=C1C[C]2CCC1(S)S2(4426)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEgAAAA5CAIAAAAa8fp0AAAABmJLR0QA/wD/AP+gvaeTAAAIeUlE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\nAT6cNOyltzYIAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=4426, label=\"C=C1C[C]2CCC1(S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.728559,0.111777,-0.000133904,8.80745e-08,-2.38478e-11,25045.3,-0.567428], Tmin=(100,'K'), Tmax=(888.76,'K')), NASAPolynomial(coeffs=[13.9553,0.0456912,-2.23694e-05,4.41215e-09,-3.14668e-13,22435.2,-69.677], Tmin=(888.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCs) + other(R) + group(Ss-\n",
       "CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1C[C]2CCC1(S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsHH = 2\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C=C(C)SS(189)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAArCAIAAABQGonZAAAABmJLR0QA/wD/AP+gvaeTAAADsUlE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\n",
      "text/plain": [
       "Species(index=189, label=\"C=C(C)SS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.68441,0.0537706,-5.99578e-05,3.7572e-08,-9.75001e-12,5762.34,20.4784], Tmin=(100,'K'), Tmax=(924.5,'K')), NASAPolynomial(coeffs=[8.70078,0.0234122,-1.06996e-05,2.05023e-09,-1.44027e-13,4465.05,-12.8205], Tmin=(924.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCd) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)SS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.15058131676  kcal/mol\n",
      "==========\n",
      "C[C](C)CSC1SC(C)=CCC=1C(3220)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIQAAAA+CAIAAABldyTjAAAABmJLR0QA/wD/AP+gvaeTAAAKxklE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\nbDaj0RgSEkLZwKY6E/6fDE8m/g+mG/9m1vwuUQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3220, label=\"C[C](C)CSC1SC(C)=CCC=1C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.82231,0.137737,-0.000110674,4.97051e-08,-9.80741e-12,21898.7,42.2729], Tmin=(100,'K'), Tmax=(1138.2,'K')), NASAPolynomial(coeffs=[13.7556,0.0829915,-3.85265e-05,7.44693e-09,-5.2563e-13,18352.6,-34.898], Tmin=(1138.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-\n",
       "CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R)\n",
       "+ group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) + other(R)\n",
       "+ ring(Cyclohexane) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSC1SC(C)=CCC=1C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.73329613077  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)CS(546)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAAvCAIAAADLi8vPAAAABmJLR0QA/wD/AP+gvaeTAAAEy0lE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\n",
      "text/plain": [
       "Species(index=546, label=\"[CH2]C(=C)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.17335,0.065052,-8.42011e-05,6.12318e-08,-1.7998e-11,18767.6,18.3335], Tmin=(100,'K'), Tmax=(830.34,'K')), NASAPolynomial(coeffs=[9.66955,0.0241244,-1.0268e-05,1.87381e-09,-1.26928e-13,17356.6,-21.0764], Tmin=(830.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) +\n",
       "radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.13600093633  kcal/mol\n",
      "==========\n",
      "C[C](C)S[S](102)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEQAAAArCAIAAABO07lqAAAABmJLR0QA/wD/AP+gvaeTAAADoUlE\nQVRoge2ab0gbdxjHn1u7WWgnhkhmGkP2pjM6BHGIwiLOl8Eg7IXu1b3V+cL4MugbX5SyUDq4t76p\nu0KFiesg6KQEh9r5Dwwa55at1mhJnCiZKcmlMbnkvn1xobRRnMlds6Tk8+733HPP83x+3JH84BgA\n9L7wwf89gJqUZYqVq4VumBTI76awn1Jx+thAxi9J+5latQsu89fPdP0T+uJbunqNIkEKLJWyTCRA\nn39DVz4iIqoyUZVJxdoFf2du3KS9OYqfvIvaGZn6+vrh4WFBEN5Fj7do6CFI5P2Blpzke0TJqJrF\nAQAIBoMsy2q1Wo7jUqkUCkBSwLPH2BxXsSS9uVhbW2tra2tqalpYWFCxB4BQKHRONJXAkzsABEGI\nx+PKu1DWWpIknudrampsNtve3p7yBqIochxnMBgkSQKA3x8ivI+0iGQMu25sjAMIBoNGo5HneYW9\nsmVkBEEYHR3VaDQOhyMajeZdfXZ21mw2WyyW9fX1TCj0FBv3sXgbS3fxx484fSGH3W53Q0NDZ2en\n1+vNu935MjI7Ozs9PT21tbU8z2f29dLs7u7abDaTyTQ5OXnJe5PJJMdxWq22r6/v+Pg4p3YyF8nI\nzM3NNTY2dnR0bG5uZl2ampoaGhrKetwjkYjdbtdoNE6nMxaL5TpQKBSy2+3V1dUcx4mimNO9/y0D\nQBTFsbExnU7HsuzR0dHruNVqZRjG7/fLS/l9MxgMLMsGAoGc5sjC4/G0t7ebzeb5+flMKBGF7xGW\n72HxNjbuI/R3njIyJycn8p45nc5EIgEgHA5vb2/LV5eXl1taWlpbW1dXV5VovInL5RocHMwsvA/w\n7DESAtIphPex9fBsfg4yMj6fz2q11tXVzczMyJHDw0OWZfV6Pc/z6XRawfDnIO8aADy5g1Tiwtzc\nZQBIkjQxMWE0Gnt7e0dGRnQ63cDAwPm/JCqyMY6dX/Dy36zwwcFBf3//ysoK8pORicVi3d3dlZWV\nW1tbiqa8JAkBT6ex8j1++w5//oRERA67XC4icjgcUCIDYHp6uqurS4VBc+Lt/0GSJHk8ntPTUwAl\neNL88Dp9+hVF/5FXDMM0NzdXVFRQKR2btyfoxXOSUiS+pOeLdOPm2ZSCH87yRt9C+79S9ICuVFCV\nieq/PptSOjLaW6S9dXFK6Txml6AsU6yUZYqVskyxUpYpVsoyxUpZplgpyxQrimQYhlFrDlVQdDiz\nWCx6vV6tUZTD4D36QuMVM00LC/OWVHgAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=102, label=\"C[C](C)S[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.94308,0.0486333,-5.55473e-05,4.01092e-08,-1.25008e-11,20697.6,21.7114], Tmin=(100,'K'), Tmax=(765.69,'K')), NASAPolynomial(coeffs=[6.18446,0.0264764,-1.2142e-05,2.31766e-09,-1.61889e-13,20048.1,2.38158], Tmin=(765.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH)\n",
       "+ gauche(Cs(CsRRR)) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(SJ-Ss-Cs) + radical\n",
       "(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)S[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCs(CsRRR) = 2\n",
      "\tgroup\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.20794021658  kcal/mol\n",
      "==========\n",
      "C[CH]C12C=C(C)C1(S)S2(5012)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF0AAAA6CAIAAABd4sJ2AAAABmJLR0QA/wD/AP+gvaeTAAAIQElE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\nA2HUb22zL9gKAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5012, label=\"C[CH]C12C=C(C)C1(S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.452809,0.105403,-0.000113261,6.55015e-08,-1.57448e-11,25220.5,-2.81867], Tmin=(100,'K'), Tmax=(987.71,'K')), NASAPolynomial(coeffs=[14.2173,0.0459933,-2.30381e-05,4.60543e-09,-3.31491e-13,22322.5,-73.4123], Tmin=(987.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCs) + other(R) + group(Ss-\n",
       "CsH) + other(R) + polycyclic(PolycyclicRing) + radical(Cs_S)\"\"\"), molecule=[Molecule(SMILES=\"C[CH]C12C=C(C)C1(S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CsCsCsCs = 2\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C4H8JSH(14)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADAAAAA/CAIAAAApNtwFAAAABmJLR0QA/wD/AP+gvaeTAAACfElE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\nqf8hXIjGL1bH04N4PXZlAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=14, label=\"C4H8JSH\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01398,0.0609642,-5.57637e-05,2.72463e-08,-5.33937e-12,9009.16,23.229], Tmin=(100,'K'), Tmax=(1232.01,'K')), NASAPolynomial(coeffs=[13.0996,0.0217253,-7.98915e-06,1.39432e-09,-9.34503e-14,6031.26,-37.5986], Tmin=(1232.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  7\n",
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\n",
      "Uncertainty dG =  2.51246890528  kcal/mol\n",
      "==========\n",
      "CC1(C)SS1(1616)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACYAAAArCAIAAACbwW0nAAAABmJLR0QA/wD/AP+gvaeTAAADxklE\nQVRYhcWYTUgrZxSGz221V+m9tJli4twYIiZcsSFWlFBIVQpSqgs3hi4SRIp/O4OugtkEF8XgUlAU\nEWqlQSG6ykbrT6n1H8QrlYBKGo0GJOg0ZPJzM5M5XQRsmphJJibedzfnvPM+8H0z3xnmBSLC8+qj\nZ+b9h1Sr1Xa7vXCYtbW1qqqqaDQKAICIiHhyclJZWWk0GmOxGOZbVquVJMnt7e34JTw0fD5fU1OT\nTqcLBoP5gkWj0d7eXpVK5XK5HoqQ6IhEIl1dXXV1dVdXV0/n+Xy+xsbG9vb2QCCQWIckH8dxVqu1\noqLi8PDwKTyn06lUKk0mE8uySa1kZFx2u72srGx5eTk33vr6ukQimZmZebT7OBIRj4+P5XK5xWIR\nypuYmCBJcmtrK50hLRIRb25uNBqNXq8Ph8PZwFiWNRqNNTU1FxcXPDY+JCKGw2GDwaDVam9vb/md\nfr+/tbW1paXl/v6e35kBiYgcx1ksFoVCcXp6ms7jdrvVavXAwADDMBkDMyPjWlxcFIvFDocjtbW/\nvy+Tyaanp7OMyhaJiLu7u1KpdHx8PLE4Pz8vkUhWVlayzxGARMTr6+v6+vr+/n6GYTiOM5lM1dXV\nZ2dngkJeoMDhRdN0Z2dnIBAoLS0NBoNLS0sEQQhKEIwEAJZlSZIMhUJ3d3clJSVCb89lXu7t7RUX\nF0ul0tXV1RxuF7aXiBiLxRoaGmZnZx0Oh0KhiEQiQhMEI+fm5jQaTXystrW1jY2NFRbp9/vLy8t3\ndnbil06nkyAIr9dbQKTZbNbr9YmVwcHBnp6eQiHPz89FIpHH40ksUhQlFosPDg4KgtTpdI/OssnJ\nSa1Wy3FcnpGbm5tyuTwUCqW2WJatra1dWFjIJ5JhGJVKZbPZ0hk2NjZkMhlN03lDTk1NNTc383s6\nOjpGRkbyg6QoSiKRHB0d8dtcLpdIJHK73XlADg0NdXd3Z7Qh4vDwsMFgyGjLcMYiIkmSo6Oj2Zyd\nZrNZqVRyHMdvy2WSPFFFyYUoDa7fgHIBG4bXUpB9A1+8FRaZMSF5pd/9ghcr+J7GGIuUG09+zWYX\nBSWkILd+Qva9YIyQhJSFffUG/l4H6ddQ+r/PC5vN5vF4eJaTIIi+vj6ehAelIL/8AS5/h3c/QywK\nxFtQfAefvAYAmqYpiuJBFhUV8Sc8KP0TywThahtoL3z1Iw+JT2kS0r+XxZ9C5bcQ8ObIS5+QgvzL\nBv9cAscCE4LLP+DVG8GkTAkpC3t3Dp4/IXADH7+Ez+Wg+B5efiYMmSnhA5w+H+6/z3PqX54f8Rg9\nOOruAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=1616, label=\"CC1(C)SS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.97079,0.0311103,1.90217e-05,-5.20296e-08,2.34533e-11,4803.92,17.6884], Tmin=(100,'K'), Tmax=(953.28,'K')), NASAPolynomial(coeffs=[14.5739,0.0118082,-3.44659e-06,6.36852e-10,-4.97501e-14,875.232,-50.5144], Tmin=(953.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsSs) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Ss-SsCs) +\n",
       "other(R) + group(Ss-SsCs) + other(R) + ring(dithiirane)\"\"\"), molecule=[Molecule(SMILES=\"CC1(C)SS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\tdithiirane = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\tgroup\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsCsSsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\n",
      "Uncertainty dG =  2.10653744329  kcal/mol\n",
      "==========\n",
      "HSJ(16)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAABoAAAARCAIAAABM7ytaAAAABmJLR0QA/wD/AP+gvaeTAAABB0lE\nQVQ4je2UwUoCURSGv6tmgToMuZDcTBAI4TJa12YeoFWv4Fuk0NKewV1b110orAi3LlpYBDVYS6Mx\nM5is08KhLlnglJvAf/n9h59zzj1cJSJMT7EpZv3XuOPKjyTo067T3ON0l1aN7qVZlYjcQLtOKsda\nicQCvVs6Z2QLf4jrdShuE08C2A62Y5rhsFprrfVEcek814c8339rqtHdWZallPJ9P8TjuwM2dgCC\nJ7wG3QteAxYLrLgkM581IiIio+7kQ42yfNE4CfpydSCtmsnC3bmuO9GkpuZSLG/SrJos+t2d7/Pg\n8TbkZYB3QjpvmtFfdmmdmyMe74jPYzusbpmmmn0Bv9Y7JQSMR+sXOKgAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=16, label=\"HSJ\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.3983,0.00494645,-1.59944e-05,1.88106e-08,-7.18779e-12,15632.2,3.25448], Tmin=(100,'K'), Tmax=(929.24,'K')), NASAPolynomial(coeffs=[2.25428,0.00288413,-1.38695e-06,2.39153e-10,-1.44302e-14,16146.5,10.3129], Tmin=(929.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"[SH]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  19\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "CC1CC(=S)[CH]CC1=S(3904)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGUAAAA5CAIAAACgUnIUAAAABmJLR0QA/wD/AP+gvaeTAAAIo0lE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\nTkSuQmCC\n",
      "text/plain": [
       "Species(index=3904, label=\"CC1CC(=S)[CH]CC1=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.762228,0.0538854,1.99473e-05,-5.52896e-08,2.16548e-11,26090.8,28.356], Tmin=(100,'K'), Tmax=(1072.2,'K')), NASAPolynomial(coeffs=[15.051,0.0409206,-1.83529e-05,3.61644e-09,-2.62355e-13,20707.8,-52.3887], Tmin=(1072.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(C=S-CsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CdH) + other(R) + group(Sd-Cd) +\n",
       "other(R) + ring(Cyclohexane) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC([S])=CCC1=S\"), Molecule(SMILES=\"CC1CC(=S)[CH]CC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-C=SCsCsH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "[CH2]C1C=C(C=C)SC=1[S](5314)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGoAAABDCAIAAAD74Ac+AAAABmJLR0QA/wD/AP+gvaeTAAAKTUlE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\n2OfcvJWPEm/lo8T/AcVySLPooodXAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5314, label=\"[CH2]C1C=C(C=C)SC=1[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.151013,0.0681006,-3.91402e-06,-6.49295e-08,3.56089e-11,47485.9,28.1943], Tmin=(100,'K'), Tmax=(932.46,'K')), NASAPolynomial(coeffs=[28.1156,0.00602451,7.45174e-07,-1.9738e-10,5.42885e-15,39641.6,-119.995], Tmin=(932.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group\n",
       "(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(SJ-Cd) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1C=C(C=C)SC=1[S]\"), Molecule(SMILES=\"C=CC1=CC(=C)[C]([S])S1\"), Molecule(SMILES=\"[CH2][C]1C=C(C=C)SC1=S\"), Molecule(SMILES=\"[CH2]C1=C[C](C=C)SC1=S\"), Molecule(SMILES=\"[CH2]C=C1C=C([CH2])C(=S)S1\"), Molecule(SMILES=\"C=C[C]1[CH]C(=C)C(=S)S1\"), Molecule(SMILES=\"[CH2]C=C1[CH]C(=C)C(=S)S1\"), Molecule(SMILES=\"[CH2][CH]C1=CC(=C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "C[C](C)CSC1CC=C(S)CC=1C(4157)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJkAAABDCAIAAAAAmzCkAAAABmJLR0QA/wD/AP+gvaeTAAALxElE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\nAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=4157, label=\"C[C](C)CSC1CC=C(S)CC=1C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45446,0.150203,-0.000148723,8.60297e-08,-2.12371e-11,21938.9,48.1607], Tmin=(100,'K'), Tmax=(955.2,'K')), NASAPolynomial(coeffs=[14.8336,0.0778052,-3.50302e-05,6.67762e-09,-4.68112e-13,18636.2,-34.4514], Tmin=(955.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs\n",
       "-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) +\n",
       "other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdH) +\n",
       "other(R) + ring(1,4-Cyclohexadiene) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSC1CC=C(S)CC=1C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\t1,4-Cyclohexadiene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsSs = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.73329613077  kcal/mol\n",
      "==========\n",
      "HSSH(17)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADUAAAARCAIAAADyuXMHAAAABmJLR0QA/wD/AP+gvaeTAAABJElE\nQVRIie2Vu0oDQRhGz5gYhURYTBGSZgUhIJZirY0PYJU3WPIWJmDrA2yVzja1hRIVsU1hEUXQJZou\nIkk0sF7GTtwNjjOTwhX8yn+Y851iLkJKSYIz89sCP+Tfb7pE/Y7r8fXPSTii0+R8j9Nd2g36V8ZV\n3xEUpZDWpXeaZAusVUnPM7ije0a+bOZnRdD2G3RZrZDKADgujmsmZ0vQPn+5EjeHjB+MtaYjiMj7\nN3kUgI0dgPCJoEX/kreQxTLLW2QWACGEusDzPN/3FQRVKSC/plWTsUxOwpG8PpDtRnyunxhBWWr+\nvsxmWdpk2DPeaEXQ9rvY5zHg/ZWXZ4ITciVjLSuC9v0trnN7xPCe1ByOy8q2sZ8VIXo/kpe/9b8l\nL0n3+wA3EQlt6lkbBQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=17, label=\"HSSH\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.45494,0.00972395,-3.5812e-06,-3.32573e-09,2.18421e-12,286.731,7.98757], Tmin=(100,'K'), Tmax=(991.68,'K')), NASAPolynomial(coeffs=[6.38197,0.00301518,-1.14413e-06,2.19395e-10,-1.62462e-14,-544.459,-7.37299], Tmin=(991.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"SS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  20\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)SC1SC(=CC=1C)CC(4886)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHwAAABOCAIAAABtzuVPAAAABmJLR0QA/wD/AP+gvaeTAAAMUUlE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\nxWJJSUmZayFeEPCmByL/B9UEYIFX3UodAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=4886, label=\"[CH2]C(C)(C)SC1SC(=CC=1C)CC\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10292,0.158827,-0.000133592,4.71589e-08,-3.194e-12,11635.7,48.6252], Tmin=(100,'K'), Tmax=(1023.19,'K')), NASAPolynomial(coeffs=[33.3779,0.0457347,-1.68112e-05,3.00412e-09,-2.08118e-13,2215.56,-141.61], Tmin=(1023.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) +\n",
       "group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + ring(thiophene) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)SC1SC(=CC=1C)CC\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 4\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.80788655293  kcal/mol\n",
      "==========\n",
      "CC1C[CH]C2(C)SC=1S2(3177)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFgAAAA3CAIAAAAHVRrsAAAABmJLR0QA/wD/AP+gvaeTAAAHuklE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\ngg==\n",
      "text/plain": [
       "Species(index=3177, label=\"CC1C[CH]C2(C)SC=1S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95523,0.138307,-0.000201249,1.51899e-07,-4.52575e-11,23745,-2.22543], Tmin=(100,'K'), Tmax=(825.08,'K')), NASAPolynomial(coeffs=[18.9168,0.0371229,-1.73024e-05,3.2751e-09,-2.25852e-13,20300.6,-98.9085], Tmin=(825.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-\n",
       "CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(Cs_S)\"\"\"), molecule=[Molecule(SMILES=\"CC1C[CH]C2(C)SC=1S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CsCsSsSs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "Ar\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAABQAAAARCAIAAABSJhvpAAAABmJLR0QA/wD/AP+gvaeTAAAA0ElE\nQVQ4jeXTTQqEIBQHcE1v4LqtS7tEbWrRAQI7kmeQPqAuUau6RiCCR3CVsxDCGhqYVgPzVo/n/4f4\nQOicA08reix/EFNKKaVP8LIsCCGE0LquX2MpZV3XnHMp5TGEEAoh4jiOooC4c1lrCSFKKaUUIcRa\n6+cAgLIstdZh+IqHYciyzPdpmo7jeOBt2y7hK87zvG1b3zdNUxTFgfd9/4SNMRjj8P0YY2OMx+6t\nTgvruq6qqvCYc973/e26wyhjbJqmcDLPc5IkdzdD938f4wWMxBMSOauhOwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(label=\"Ar\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), molecule=[Molecule(SMILES=\"[Ar]\")], reactive=False)"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  0\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C(C)[C]=S(280)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEEAAAApCAIAAADlMtMlAAAABmJLR0QA/wD/AP+gvaeTAAADkUlE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\njnnwhKplcgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=280, label=\"C=C(C)[C]=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.29571,0.0283687,5.96983e-06,-2.68842e-08,1.16521e-11,25605.9,17.285], Tmin=(100,'K'), Tmax=(1025.55,'K')), NASAPolynomial(coeffs=[10.8796,0.0159306,-6.61441e-06,1.30284e-09,-9.60988e-14,22738.7,-29.7391], Tmin=(1025.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary + radical(C=SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[C]=S\"), Molecule(SMILES=\"[CH2]C(C)=C=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  49\n",
      "Group additivity:\n",
      "\tradical\n",
      "\t\tC=SJ-Cd = 1\n",
      "\n",
      "Uncertainty dG =  2.51246890528  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[C](C)C(=S)C(C)(C)C(1749)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIYAAABDCAIAAADWPurBAAAABmJLR0QA/wD/AP+gvaeTAAAJ1klE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\nk8PcS0yO/wMD5Y8rfG9ZAwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1749, label=\"[CH2]C(=C)C[C](C)C(=S)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19824,0.141181,-0.000111525,4.48888e-08,-7.26281e-12,21465.6,47.4291], Tmin=(100,'K'), Tmax=(1465.64,'K')), NASAPolynomial(coeffs=[29.1182,0.0529824,-2.12576e-05,3.82881e-09,-2.58952e-13,11992.9,-120.833], Tmin=(1465.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsCs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) +\n",
       "other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R)\n",
       "+ group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CdH) + gauche(Ss(RR)) + other(R) + radical(Allyl_P) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CC(C)=C([S])C(C)(C)C\"), Molecule(SMILES=\"[CH2]C(=C)C[C](C)C(=S)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\t\tSJ-Cd = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(Cs(CsCsR)RRR) = 3\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCd(CsCs) = 2\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsCs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 3\n",
      "\t\tSs-CdH = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\n",
      "Uncertainty dG =  3.80788655293  kcal/mol\n",
      "==========\n",
      "CC1(C)CSS1(190)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADcAAAApCAIAAAAeZSb6AAAABmJLR0QA/wD/AP+gvaeTAAADHElE\nQVRYhe3Y30tTYRzH8e9KYlCB0EVQmxOU2JbQReBNt974B0S3XQZeiH+AP0BHc64/YOpmCF7sonVh\nBCJ5oa282rIoy7Yz3WI7wtpCZ2tz7tPFQ8P9Oj7nOU/kRe+7nZ3z8IId9nzPMQGgc9+Ffw3g6r9S\nXh3il5YLpKxSXqFKka7eJOs9unZLHqwuA8rPz+nydbr7iDrMdPCNUuFzqTxI0e0HdPESEVGnjTpt\nskzNGbgvr9ygxCsq5uRh2mZA6bxPqNLWUwq7aTtE5UN5KiKifD7f398fiUSIiGC8cgGxFbxbkLDU\nnzKZjMPhmJmZYR9lKAFUSthwyVmqiQhDyg9LyO/i5BjlI8RXEV0w7kMrIsSUoVAIALI7iAawPomw\nBx+D+PUDwN7enqIocokiSpfL1dfXVywWW367vLzc3d0dj8clEqFXyYj7+/sa5/j9fgGoBhG6lDxE\nll6oNhH8Sn4iKxAIcEIZ0ev1apzDpdRLZPFAeYjgUYoRWdpQTiIalaVDbIfwxov1SUQDyH5hSjGi\nNjSTydjtdh5ik3JrEbEVlAo4qSC/i/dLACqVijCxHVQXsUm54UKlZNDUstNQvUQ0KqML+PoSP7/L\nJbIYdHNzUy8RTfdlATsv8PYJXj/Gp2coHchkAh6Px2QyDQ8P673QhJbP48dHlAxTIU13HsqaF3O5\n3MDAgNlszmaza2trFotFx8Vt/bKHMbvdznYX/j/8WvXKvzOMpdPpGpGldwutV7YaxhKJhHGix+Np\nOO73+202Gyf0jL2nWq0ODg66XII/fTsiix969g6pqqrT6RSAMuL09LTGOfPz8zxQrmlDAMpDZPFA\neSc3XVBGnJiY4Fx8bm5OG6pjCuaEMuL4+Dj/yjgLqu+JQlVVh8OhARUjsmZnZ9tBdT+dsaGwJZQR\nx8bGBIisdlCRJ91UKtXb2zs1NSWXyGLQWCx2+qDgW4MGKCOOjo4aJLJ8Pl8DVPzdRg0ql8jy+Xxd\nXV01qKH3RIqiWK1Wi8UyMjIiw1aX2+3u6elRVRXG32ZFIpGhoSEZqhYFg8FkMom28+U56zcs6z2g\n4QgI2gAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=190, label=\"CC1(C)CSS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.11231,0.0524013,-1.61719e-05,-1.80017e-08,1.09635e-11,3352.14,19.9622], Tmin=(100,'K'), Tmax=(998.74,'K')), NASAPolynomial(coeffs=[14.667,0.0227202,-8.54973e-06,1.57855e-09,-1.12491e-13,-582.593,-51.5581], Tmin=(998.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsCs) + other(R) + ring(1,2-dithietane)\"\"\"), molecule=[Molecule(SMILES=\"CC1(C)CSS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\t1,2-dithietane = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsHHH = 2\n",
      "\n",
      "Uncertainty dG =  2.27760839479  kcal/mol\n",
      "==========\n",
      "CCC1=CC(C)=C([S])S1(4756)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGUAAAA6CAIAAAAmxgC6AAAABmJLR0QA/wD/AP+gvaeTAAAIpElE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\nRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=4756, label=\"CCC1=CC(C)=C([S])S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.289505,0.0738035,-1.15865e-05,-5.02904e-08,2.79295e-11,15207.5,30.3945], Tmin=(100,'K'), Tmax=(952.63,'K')), NASAPolynomial(coeffs=[24.5438,0.0198114,-5.74286e-06,1.02623e-09,-7.80005e-14,8194.6,-100.181], Tmin=(952.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CCC1=CC(C)=C([S])S1\"), Molecule(SMILES=\"CCC1=C[C](C)C(=S)S1\"), Molecule(SMILES=\"CC[C]1C=C(C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "He\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAABcAAAARCAIAAAC5EaDqAAAABmJLR0QA/wD/AP+gvaeTAAAAy0lE\nQVQ4jc2TvQ2DMBCFc26QKD0AiM4NW3gHegah8gAWkzABYgYKRAE9C1Dwc74USMgQEiUgRbzKes/v\n050lAxE9LotdR9yZAgC7+NX51ywfZIxRSgVBwDmP47jv+zMUrXVRFHmet207TVOSJJuYLB32l0gI\nUdf1cu66zvd9uwh2GQB2rNVxXXccxwVqjGGMIeLPG3me1zTNPM+ISEQ24mAj2mp1tNZSyqqqhmEo\nyzKKos21LymImKapEMJxnDAMsyx7+y6nddt/dFpPoXfXAHSTu9MAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(label=\"He\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), molecule=[Molecule(SMILES=\"[He]\")], reactive=False)"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  1\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "CC1CC(S)=CCC=1[S](3679)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAG4AAAA5CAIAAABYsonjAAAABmJLR0QA/wD/AP+gvaeTAAAJTklE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\nTkSuQmCC\n",
      "text/plain": [
       "Species(index=3679, label=\"CC1CC(S)=CCC=1[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.160278,0.0791785,-4.88203e-05,6.16441e-09,3.30352e-12,25882.6,32.9832], Tmin=(100,'K'), Tmax=(1069.74,'K')), NASAPolynomial(coeffs=[18.1086,0.0321927,-1.28394e-05,2.37694e-09,-1.66628e-13,20753.8,-62.0882], Tmin=(1069.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) +\n",
       "other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-\n",
       "CdH) + other(R) + group(Ss-CdH) + other(R) + ring(1,4-Cyclohexadiene) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC(S)=CCC=1[S]\"), Molecule(SMILES=\"C[C]1CC(S)=CCC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\t1,4-Cyclohexadiene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 2\n",
      "\t\tCds-CdsCsSs = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.86138078556  kcal/mol\n",
      "==========\n",
      "[CH2]C1SC2SC1=CC=2C(5292)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHAAAAAzCAIAAADAThveAAAABmJLR0QA/wD/AP+gvaeTAAAI7ElE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\n+S8zPtcRxyzYnQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5292, label=\"[CH2]C1SC2SC1=CC=2C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.32819,0.134621,-0.000183586,1.19074e-07,-2.93675e-11,38117,-2.49441], Tmin=(100,'K'), Tmax=(1009.66,'K')), NASAPolynomial(coeffs=[28.155,0.0138577,-4.17707e-06,6.15375e-10,-3.66833e-14,31961.4,-149.852], Tmin=(1009.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds\n",
       "(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Ss-CsCd) +\n",
       "other(R) + group(Ss-CdCd) + other(R) + polycyclic(PolycyclicRing) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1SC2SC1=CC=2C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "C=C([S])CCC(C)=C=S(2880)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHkAAABCCAIAAAD8Je5wAAAABmJLR0QA/wD/AP+gvaeTAAAH60lE\nQVR4nO2cXUxTWxbHF3IHSORmpLWfilVLUT4s1bHD1JtUSxAi1Icb00xi0kQSbYzJ9MGXPpkaH0yf\nTH24MX2SMpl5qE40IIhBZSpSPwggF6hcS+EiTqtCAW9rW/q152HnnluKQNtTWqDn98Y656y9+z/r\nrLX2Pi05CCGgSAvbMj2BLILSOl5mZ2cFAsHly5eT9kBpHS842ZJJuTlUvk4bVFynD0rr9PFdpiew\nSQh4YKIL5icg5IPvd0HxD0AvTdQHpXV8jN2D7Sz4y0X4rgB++wDTvZTW68Zv01Dxd8jNAwDYwYMd\nvCR8UPk6Pgq5MPkEfHNkfFA9X3wEvsLUf8H1C4QDQCsF/knI+z5RH5TWCRL8Cu97weOAqnOJXkrl\nkAT503bYewLcjiQupbSOj5F/w8IUREIQ9MLUMyjkJuFjaQ5JRRe5NXHZYPo5uP8Hufmwgwf8esj/\nc6I+lmr98z9hOwuKf/ijizx0NpUzzm6W9tep6CIpVmJpvk5FF7mF4XK5Tqcz6ctj8nUKusgtDI1G\ns9vtRUVFyV2+NK7ztoOgEf52Gf76D8grhLf/weabN2+Gw2GSE90CLC4u5ufnJ335Cj3f0i6yo6ND\nLBa/evUq6WG2BiS1BhTN8L/Q/K8oHESBr8jehQZvE0dMJhOHw1GpVAsLCygrCYVCubm5ZDwsjWuO\nGH59Cr066PsJ/HNQ9iMAfPr0CQAUCoXVai0oKKioqGhpaSEVHpsTskENMXG9jGAwWFNTI5fL379/\njy0DAwPV1dUnTpx4+/YtmZu86XC5XDQajYyHNbRGCPl8Pq1Wy2Kx9Hp9KBRCCIXDYaPRyGazNRqN\n3+8nM/wmwuFwcDgcMh7W1hpjs9nq6+tFItHLly+xxel0XrhwYWpqiszwm4jJycm9e/eS8RCv1pjW\n1lYej6dUKl0uV7S9vb29qqoqLy+Pz+ffvn2bzIQ2LGNjYwcOHCDjIbF9vtOnT4+OjnK5XKFQSFTI\noaGhc+fOXb161eVyPXr0yGw2kyogG5V1r40rMTg4KJFI2traEEIKheLWrVtkbvim4PXr12KxmIyH\nJPevRSJRb29vaWkpAPT19TU2NpK64ZsBv99fUFBAxkPy7wpycnKw1k6nk8lkLj8BV9Hkp7YqCKFr\n164NDAysk//lkM8hKXgvw+FwZmZmltvNZrNMJrNareSHiKG7u7u6utpoNNbW1l6/fj0QCKR8iOWM\njIw4HMm8+voD8olMoVAYDIbl9kgkYjQaORyOWq32eDzkB0II9fT0SCQSkUjU1dWFEHI4HEqlks/n\nd3R0pMT/N/n48eOlS5eKiorodHp9ff34+HhyflKg9Zs3b1gs1v37991u9/j4eFNTU/RRl8ulUqn4\nfH57ezuZUd69eyeXy/ft22cymcLhcPShJ0+eHDx4MHpxmyrm5ubUajWdTtfpdB6PJxwOGwwGOp2u\nVqvdbnei3lKgNYrqr0tKSpqbmxFC9+7dUyqVMzMz+ASz2VxeXi6Xy5NY+zgcDpVKxeVyDQbD4uLi\nN8/Bi1ssCl7cksTr9ep0OgaDoVarP3/+HDMfpVK5f//+RKMnNVovx+v1arVaNpttMBgikQhCKBAI\n6PV6JpOp1WpXkiyGhYUFjUazc+dOjUYzNze35vnE4vbFixdJzzwUChkMhuLiYoVCMTY2Rti7u7uv\nXLni9Xrxn0+fPsUPU/zRs15aY4aGhiQSiVQqHRkZwRa73X7q1CmhUPj8+fNVLvT7/TqdjsViqVSq\nDx8+JDRoa2vrnj17lErl7OxsohM2mUxlZWVSqZTYiiCYn58/f/58dDLE8USj0eKMnvXVGi2tkESO\nI9b6MY8nQgjnRB6Pp1Aokt5K9Hg8Go1m165dRqMRP1Vr8uzZM4lEUllZiavuSgwODlZXV9fU1BAh\nb7PZ6urqhEKhxWJZfYh11xqDK+Tu3bvv3LmDLVgOBoOh1+uJWtfW1lZZWSmVSskkAQK8uD1+/LjV\nal3ltOHh4draWg6HYzAYgsHgmm5xNLBYLK1WS2xzmkwmNpsdXaKWkyatMWazuaKiQi6XT05OYovF\nYqmqqqqrq7NYLLW1tYcOHVo9rBKFeKo0Go3P54s5iqsu0WYk5NnpdCqVSoFA0NnZiS3z8/NqtZrB\nYBAlKoa0ao1+r5AMBoMIiv7+/pqaGjabrdfr46yZiYKfqpKSkocPH2ILrrpFRUUajWaVSFwTokJO\nT09jS39/v1gslkqlo6OjMSenW2uM3W5vaGgoLS3t6uoqLy8/e/bsly9f1nvQzs5OgUDQ1NR048YN\nLpfb2Ng4PDxM3u3ydynBYFCv1+M2PPpxyYzWCKFIJNLS0sJms4VC4ePHj9MzqM/nu3jxYklJSXd3\nd2o922y2kydPHj58mGhgJiYmGhoaysrKzGYztmRMa4zb7ZZIJD09PZmdRqogKiTRbt69e/fo0aM4\nW2b4O8GFhYXBYJDkXuXGQaFQDA0NAcCRI0cePHgAAGfOnOnr68MbhJn//nUK3ndsJJhMZktLS3Nz\ns8ViiTmU+d+BbTGtMTKZTCaTxRgzH9d+v3/raf1NMq/1lozrb7IhtN4ytXF1NoTWWRLXmf99Y25u\nbjAY3LYt83d9vcnwJ8QqZ4PQkHGtsydZw0bQOkuSNVBapxNK6/SRYa2zZ9EIGdeaqo3pg8oh6YPS\nOn1QWqePrMrXGX5XcOzYMS43mf8xsxnJ/N5T9vB/KRO5ufHGSYIAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=2880, label=\"C=C([S])CCC(C)=C=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.12444,0.121891,-0.000162522,1.13513e-07,-2.95049e-11,41751.8,40.9572], Tmin=(100,'K'), Tmax=(674.87,'K')), NASAPolynomial(coeffs=[14.3799,0.0439834,-2.04485e-05,3.87745e-09,-2.6824e-13,39340.6,-30.1051], Tmin=(674.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) +\n",
       "group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) +\n",
       "other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdSd) + other(R) + group(Ss-CdH) + gauche(Ss(RR)) + other(R) + group(Ss-CsCs) +\n",
       "other(R) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"C=C([S])CCC(C)=C=S\"), Molecule(SMILES=\"[CH2]C(=S)CCC(C)=C=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCs(CsRRR) = 2\n",
      "\t\tCsOsCdSs = 3\n",
      "\t\tCs(RRRR) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCdd-CdSd = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.0  kcal/mol\n",
      "==========\n",
      "Ne\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAABcAAAARCAIAAAC5EaDqAAAABmJLR0QA/wD/AP+gvaeTAAAA60lE\nQVQ4je2TOwrCQBRFXyZFsMwKYhNMoa2pBfcg2GUP1jZiHwR3YJPOFUjWoCA2oqWdTRCCmGOhECd+\niNpYeKvhMO/MhccYgHwd9b3ily2GIb4vBfJJF9uWKHq/DDcRYbHAdUnTnFxyOjEYUK1i2wQBSXI7\nR7FLvS6tlozHxcfCUOJYZjNZr+V4lH7/ZRdgt8Nx2O+1Lp7HanU9Xy5og/cWYDik19NIpYJpYpoo\nhQhKlbAcDrgu221OajU2G57lsQWYTOh2cxKGtNssl6Qp8zmdTjlLltFsajsajfA8LItGg+lUsxj8\nf+OjnAG32GjYBcW6wwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(label=\"Ne\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), molecule=[Molecule(SMILES=\"[Ne]\")], reactive=False)"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  2\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "N2\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACUAAAASCAIAAABTg4BBAAAABmJLR0QA/wD/AP+gvaeTAAABLklE\nQVQ4je2TrY6DQBSFL/sK4Ktw1ZhRxVRjEJUIBA9SU92EB6iorgYHSBB9gcoqJiGhSfk7K7ZZFhaG\nLput2uO4nPnOvZm5EgB6od5630EQxHE8G9c0jeu6VVWNOvBFnucpihKGIWaprmvLshhjRVGMedq8\n0+kky/LssLIsTdPUdT3Pc4GNXhn2yIuiSFEU3/cBEEHTug4aPNiR4ziMsSzLJgkEIEmSKIo+/63X\nOB777jRNxS/FMAwxoc3r9XI+Q1Vxv/9gvucJ/X0gouWSViva72cvhZDwvTsA1ysWC3De6U6cYdv2\nJAGA1ANJEn0UtlvinHa7tvKkJgiD8wG43aCquFzm3J+AMJoH4HDAZvOocM7FY5mmKSZM5zUNNG3+\nfIOE/v39tQb24T/vF3oH7z2lWgCuIDsAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(label=\"N2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), molecule=[Molecule(SMILES=\"N#N\")], reactive=False)"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  3\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C([CH]SC(C)(C)C)CS(759)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIQAAAAwCAIAAABffUWTAAAABmJLR0QA/wD/AP+gvaeTAAAHuUlE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\n",
      "text/plain": [
       "Species(index=759, label=\"C=C([CH]SC(C)(C)C)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69555,0.152226,-0.000187527,1.24873e-07,-3.33549e-11,6361.02,39.9488], Tmin=(100,'K'), Tmax=(912.92,'K')), NASAPolynomial(coeffs=[20.2827,0.0515515,-2.212e-05,4.08994e-09,-2.8082e-13,2165.32,-68.8158], Tmin=(912.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical(CsJ-CdSsH)\"\"\"), molecule=[Molecule(SMILES=\"C=C([CH]SC(C)(C)C)CS\"), Molecule(SMILES=\"[CH2]C(=CSC(C)(C)C)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CdSsH = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.2403703492  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)SSC(=C)C(1436)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAA3CAIAAAB4hAgdAAAABmJLR0QA/wD/AP+gvaeTAAAH5UlE\nQVRoge2b708T2RrHTxcBsQitrfRHQCHFYIlKwfRmTTEspkaNjXWjLUVSgzES37Qvrn8AJJvNvbnh\nmqrcqC9grQbR6mqtlybY3FWoK1GCnb0o4FLAil6kBcqPVjst7dkXwxIuP9qZ6RQq8fNqOj3n+zz9\nzjlnnjltaRBC8JVIfLPaCXwZrB2b/H6/SCRSqVSxEF87NmHEaA2hfV2b8LDWRlOM+GoTLuLaJhqN\nFvHMHGazWSQSJScn5+bmXrt2jeJUYByzOL3lEkYQZPPmzffv35+enrbb7ZWVldRmEtdLOI22ML3F\nZzCUSuW+ffvOnj0bo0zietLhp6Oj4/Dhw7HTj/fRtPjkkgmvX79+cnIyOTk5RpnE+2havDYtCY/H\nc7lcsUsj3m1aDhqNRqPR+Hz+lStXAABisdhsNscwHrV3BGpZnN78M6FQ6MmTJxs3boQQIgjC4XCM\nRiN2pzt16hTFmVArRy3hbYIQtrS0SKVS7Li5ubmgoCApKQmrmyjOhFq5laS5uTk3N3dwcHAFYs3a\ndObMmf7+/hWIRxUXL17csmXLq1evFr/l8XhaW1upDTdr0/nz5zkcTnt7O7XqsWP+8vr58+f5byEI\nIhAIQqEQleHmjlpaWths9o0bNyhUXy3y8/NfvHhBoWBCTU0Ndk0EAsHBgwdPnz49OTlZUlIS5iGT\nPH4P6GsGfWbw9hfg7geJdLCBRX0UAMbGxjo7Ow8cOECZ4gLbPnz4UFhYWFlZiaIohVdjlt+uQ3sL\nRD0wOAPdb+F/G6kPASGE0G638/n8mZkZqgQXlpd8Pr+trc3pdB46dGhiYoKyq4ExNQSyvwNJdPBN\nAmBsBTtPUKz/JwKBgMvlPn36lCrBJarw1NTUBw8e5OXlFRcXOxwOqiIBAEAqHwz+B3wep1JzGVQq\n1a1btyiTCzPSdDodn8/v6OigauhC1AN//zds/yd8+jfY/TNEpyhTXsS7d+8yMjL8fj9pBbfbXV9f\nX11dDSOWl3fu3GGz2UajkXQwjEAg8H+v/R5ob4HIT1HKhqe4uNhsNhPt5fF4mpqa5HI5g8FQKpUW\niwXiqcKfPXvG5XIvXLhAIlGn06nT6SQSyRIV2QwKrT+S0MTPpUuX1Go1zsbT09N6vV4mk7FYLLVa\nbTKZfD7f3Lu4HlbsdnteXp5Wq8V575iamtLr9VKplMFgYCGDwSCEEHY1QvdbGAxAvxf2W6DtJ5yf\ngRxOp5PJZH769ClMGxRFDQaDTCZLT0+XyWQGg2HJ9nif6cbGxvbu3Xv06FGv17tcG6/Xi12Q9PR0\nhUJhMpkWhhz9HdoaYNsP8Nd/wNe3oW8C63X37l2caRBl//79S4oHAgGTyaRWq9lstkwm0+v14+Pj\nYXQIPPr6fL4TJ06IxeLh4eH55/1+/4KQbrcbv+zAwACXy8VWSsqpr68/duzY3MtQKGS1Wquqqths\ntkQiuXr1qsvlwqNDbIcgFApVV1dnZ2e/fv06GAxaLBa1Ws1isaRSqV6vHx0dJfYh/mRgYEAoFOKf\n1Phxu93p6ekTExNWq1Wr1WZlZUkkEp1O53A4COmQ2UjR6XQbNmzIzMzcvn17TU1Nb28vCZEFjI+P\nl5aWyuXyMJOaBA6Hg8PhsNnszMzMc+fOkS5uCNiEoqjJZMKOc3Jy6urqyIUMo3/y5EmxWPzx48co\npUZGRurq6iQSSUZGRlFR0Y4dO2bvIWQhYNPjx48lEgmEEEXRlJQUai87Bjapc3Jyuru7SXQfHh7W\n6XS7d+/mcDhardZqtQaDQa/Xy2AwRkZGokmMgE21tbUajQZCiCCIUCiMJmp49Ho9j8ebvQ+g07Dn\nHnxWC9t+gLYGOPpmcXuXy4VVZ0wms6qqymq1LljjVCrV5cuXo0mJgE0VFRUNDQ0QwoaGhoqKimii\nRqSrq2v2aPlNhfAF4XyMRmNJSUk0+RCwSSgUIggCIdRoNLW1tdFEJYD1RzizcEvnzZs3EQvC+aAo\nymazh4aGSGeB93s6r9frcDjy8/MBADabrbCwkLKH7/AstanQ29urUCgGBwcfPnyoUChSUlLCayQl\nJR05csRgMJBPA6ed7e3tRUVFEMJgMJiWlha+ZqUSijYVLBaLWCwmnQXe0WSz2YqKigAAdrt906ZN\nTCaT/JUhRBIdbDsMvv0r+IsGJKWCnp/JyZSWlg4NDfX19ZHrTsAmbKKt6IybTyIdZH8Hpv9HrndC\nQsLx48dv375Nrjtem16+fLk6Nr26CSYcIDQDAp+Aow2k8kkrlZeXNzY2kuuLy6ZAINDT07Nr1y6w\n8jbxxODtL+DXv4OOfwHfOBB+T1ppz549Pp+vq6uLRN91eBr19PRs3bqVTqcDADo7O7FFaoVgbQOs\nbZQo0Wi0srKypqamnTt3Eu2LazTNzbj379+vW7eOzyc/8lcXlUp18+ZNSPyXb7hsWv31myJEIhGd\nTn/+/DnRjsRsmhtWXy5KpZLMF1MRK6v59aRcLjcYDKSLtHigr6+Px+MR3f+LPJr6+/uZTCZWT37p\nkw4AkJuby+PxWltbCfWKbNOcNaOjo5OTkwKBgGSCcUN5eTnReRfZpu7ubswmBEEKCgpi8kuVlaWs\nrOzevXt+vx9/l8h1k0ajSUxMBGtixmFkZWUJhcJHjx7JZDKcXSKPJhaLlZaWBtaQTQAAjUYzNTWF\nvz2Bfxlcv35dKpV+ubVlNMT1nzHihz8Am9zbCMfubg4AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=1436, label=\"[CH2]C(C)(C)SSC(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2353,0.120907,-0.000137294,8.71547e-08,-2.27611e-11,15779.3,37.5072], Tmin=(100,'K'), Tmax=(922.05,'K')), NASAPolynomial(coeffs=[14.9985,0.0504822,-2.27276e-05,4.32099e-09,-3.02103e-13,12785.6,-39.4943], Tmin=(922.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-\n",
       "SsCd) + gauche(Ss(RR)) + other(R) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)SSC(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.03108891325  kcal/mol\n",
      "==========\n",
      "DTBS(1)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE8AAAAqCAIAAAB9b5E4AAAABmJLR0QA/wD/AP+gvaeTAAAGa0lE\nQVRogeWab0wTZxzHKzMxJotbpL3Sa8ogVBS0JVWBiJpoc2FqMMRETTS5vlEJIXokRnMkmlRDdE1k\neiG8wNSw3MKmwUAi4qKpSNIqJFgDVAQ7mgolKOU/ban9c3fPXtQxhtDePW3dsn1ewd3v+fb7Pe6e\n5/ldWQMAEP1vSPmnDXxRkpv2/PnzRqORf31lZWVDQ0Py/IhA0rBarQiCzMzM8B/S398vkUgmJyeT\nZClZaTmO2717d11dndCB5eXlZ8+eTYYlkLy09+/fV6vVDMMIHTg9PY0giM1mS4arpKRdWFhIT09v\nb2+HG37r1i2tVptYSxGSkra6uvrIkSPQw8Ph8LZt2x48eJBASxESn3ZkZGTjxo1OpzMeEZPJlJWV\nFQgEEuUqwqcVyOPxJGqSv3z5cnl5eWZmZjwiGIbl5OTU1tYmytWngJHQSqWyrKxsYmIizotnsVjk\ncrnX6437zwAcDodYLH7//n2cOna7vaSkpLS0FCzeyQsLC3q9PjU1Va/Xf/z4EU6XZdkdO3bQNB2n\nv0UuXrx46tQp6OFutxvH8bS0NJqmWZYFy55bl8uF47hCoYBzTNN0YWEhx3HQ/pbh8Xjkcnl3d7fQ\ngcFg0GAwSKVSkiSXbm9WmKU6Ojry8vL27dvX29vL/wPm5+dlMpnVahXqLDp37twpKioSdAUfPXq0\nefPmQ4cOvX37dtmpledklmVpmk5LS8Nx3O128/mMS5cu6XQ6/p54wrJsfn7+vXv3+BS/efMGw7Dc\n3FyTybRiQbQVaHZ2liRJqVRqMBiiLwZOpxNBkPHxcT6ehNLZ2alQKHw+X5Saubk5giDEYjFFUaFQ\naLWy2OttZE7Lzs5++PDhajVHjx69fv16TCloTpw4cfXq1RVPMQxDURSCIARBTE1NRdfhu7swmUxb\nt27FMKy/v3/ZqY6Ojk2bNgWDQZ5SEIyOjorF4uHh4WXHzWbz9u3b9+7d++rVKz46AvZSoVCIoiix\nWEwQxNzcXOQgwzB5eXktLS38deC4cuXKyZMnF3999+5dSUlJRkZGa2srfxHBO8epqSmCIBAEoSiK\nYZj6+vri4mKhIhD4/f6MjAyz2ez1ekmSRBDEYDD4/X5BIpD75K6uroKCAo1Gs2HDhp6eHjgRoTQ2\nNspksqysrNLSUofDAaEA3xVwHFdYWLh27VqdTjc2Ngatw5PXr19jGJaSklJZWQktAv9eym63u1wu\nl8uVm5ur0Wiqqqq8Xm+iNvFLGR8f1+l0xcXFOI5brdampqb5+XlILejrhGFYbW1t5OexsTEcx+Vy\nOU3TCdw5BgKBxd374np7+vRpkiThBCHTtrW1qVSqcDi89GB3d/euXbvy8/M7OzvhZJfS1NSkVCqP\nHTs2NDS09Ljb7ZZIJHa7HUITJm0gEFAqlU+fPv38FMdxNE2jKIrjOHSzZrPZtFqtSqVa7V3PjRs3\nIh2cUGDS1tTUHD58OEqBz+eD6x8nJibKyspkMtnt27eX3ThLCQaD2dnZjx8/FmAaAACR9sOHD2Kx\nmM8CEOkf09PT+fSP4XCYoiiJREIQxPT0dMz61tbWnJycKFviFRGc9syZMxcuXOBf/+zZM7VardVq\nPzkLesFgC+isAeZq0NMApuwAgMnJyS1bthw8eHBwcJC/8oEDBxanSZ4IS/vy5UsURT0ej6BRLMv+\n1bL1/QwcT0DQB1gGzA4D2y8AALfbLWgDGGFgYABBEEFfLAhIy3FcUVGR0WgUautvWK4BJmH9w7lz\n5yoqKvjXC0h79+7dnTt3Rl7wwNPzExj6DfhjP5l8mJmZkUqlfX19POv5pvX5fAqF4sWLF7DG/iTo\nA7+3ga4fwfMfwEAzCAp7KD6nrq5u//79PIv5ptXr9cePH4e1tBIhH3A8Ab0/xSnDMIxKpWpubuZT\nzCvt8PBwamqqy+WKz9hnMEFguRa/THt7e2ZmJp+FnVdXUFVVVVFRoVAoIPfiS+n/VTQ3IuIYUdgv\nGjGLvkbjl9RqtWq1+ubNmzEr14BY/3dhNpt1Ot3g4OD69evjdyaaHhKNPhd5x0RfrRN9+50o63vR\num/iV3U6nQUFBTabDUWjXr4Y9xrDaDSaxsbG+O+3ZEOSJI7j0WtipDUajXv27ElgE5c8PB4PiqIW\niyVKTbS0oVAIRdEErDpfivr6+uirUbS0LMuu9tL93wnDMCv2oYvEnqX+S/wBeOrxnIV4JMAAAAAA\nSUVORK5CYII=\n",
      "text/plain": [
       "Species(index=1, label=\"DTBS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08012,0.120104,-9.45018e-05,3.87417e-08,-6.42847e-12,-26632.8,33.6491], Tmin=(100,'K'), Tmax=(1427.4,'K')), NASAPolynomial(coeffs=[23.6869,0.0478973,-1.86236e-05,3.30312e-09,-2.21675e-13,-33988.8,-99.8312], Tmin=(1427.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + int15(Ss(Cs(CsCsCs)Cs(CsCsCs))) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)SC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tint15\n",
      "\t\tSs(Cs(CsCsCs)Cs(CsCsCs)) = 1\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCs(CsRRR) = 6\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.34477204006  kcal/mol\n",
      "==========\n",
      "C[C](C)CSC1CCC(=S)CC=1C(3915)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAI8AAAA5CAIAAACAku+sAAAABmJLR0QA/wD/AP+gvaeTAAAKiElE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\nR1paWhpa1Nz8duvvxP8AhlaMcXe8r6sAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=3915, label=\"C[C](C)CSC1CCC(=S)CC=1C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.13618,0.124127,-8.11062e-05,2.69512e-08,-3.86642e-12,20882.1,41.856], Tmin=(100,'K'), Tmax=(1470.53,'K')), NASAPolynomial(coeffs=[14.6297,0.0812419,-3.73613e-05,7.11924e-09,-4.94842e-13,16245.3,-40.2849], Tmin=(1470.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-C=SCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsCsHH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(C=S-CsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Sd-Cd) + other(R) +\n",
       "ring(Cyclohexane) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSC1CCC(=S)CC=1C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.70809924355  kcal/mol\n",
      "==========\n",
      "CC1([C]=S)CCC(=S)C1(2962)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGYAAAAuCAIAAABVtvs0AAAABmJLR0QA/wD/AP+gvaeTAAAISUlE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\ndhfHn79h2jD+C9AG3QJ46cm+AAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=2962, label=\"CC1([C]=S)CCC(=S)C1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.685974,0.0548535,1.75118e-05,-6.23601e-08,2.77713e-11,36117.1,33.2559], Tmin=(100,'K'), Tmax=(979.47,'K')), NASAPolynomial(coeffs=[17.2497,0.0303561,-1.10481e-05,2.05336e-09,-1.48945e-13,30802.7,-56.8758], Tmin=(979.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-C=SCsHH) + other(R) + group(Cs-C=SCsHH) +\n",
       "other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsCs) + other(R) + group(C=S-CsH) + other(R) + group(Sd-Cd) + other(R) + group(Sd-Cd) + other(R) +\n",
       "ring(Cyclopentane) + radical(C=SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"CC1([C]=S)CCC(=S)C1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tC=SJ-Cs = 1\n",
      "\tring\n",
      "\t\tCyclopentane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 2\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tC=S-CsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tCs-C=SCsHH = 2\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "CC1CC2=CC[C]1SS2(4039)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAAxCAIAAADyV6gkAAAABmJLR0QA/wD/AP+gvaeTAAAHQElE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\n",
      "text/plain": [
       "Species(index=4039, label=\"CC1CC2=CC[C]1SS2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.524722,0.104094,-0.00011115,6.38116e-08,-1.50384e-11,21782,0.368234], Tmin=(100,'K'), Tmax=(1014.94,'K')), NASAPolynomial(coeffs=[15.1404,0.0423561,-1.9906e-05,3.87742e-09,-2.75393e-13,18602.2,-75.4394], Tmin=(1014.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-SsCs) + other(R) + group\n",
       "(Ss-SsCd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC2=CC[C]1SS2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "H2S(2)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAABwAAAARCAIAAABB8VsdAAAABmJLR0QA/wD/AP+gvaeTAAABK0lE\nQVQ4jdWSv0rDcBSFv/4xFhpL0EGMhQhCQcTJOonUxQdwcvAFfAcHFRx18QW6de3soFTEFp06dKil\nUEvsGJVaKQTLzyFDf0lDG2MXv/Gcy+Hew40IIZg20akn/uPQuzOvP6o42D3qRSqX3J9TzWM1ZDMe\ncpl6keQim0fEE3RfMR9YyPw5tGuyfkBMAdAMNEM2w3aq6rRu6L/5mhHXn/o2mDvxEe0v2iWsZwY2\n8xlW91Dmhq6QKZ0KD6OKB7snmteimpe1wJ06RygqRg49O9RnkqzsUrmQZwOHOiV8tKkV0LPUCqS3\nSS0zsDHLqHqoUAfxTSoNsLTFyy2fHWKzaAZr++6x4FgN8Xgl+u8TBwNv2nnCLLNxSEKbOOt+qTHI\n37ZzTHTcNoFDf8MPO2/soaw17DEAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=2, label=\"H2S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[4.06967,-0.00140459,6.60941e-06,-5.03109e-09,1.25924e-12,-3665.14,1.73002], Tmin=(100,'K'), Tmax=(1152.48,'K')), NASAPolynomial(coeffs=[2.72657,0.004045,-1.50904e-06,2.584e-10,-1.68682e-14,-3407.9,8.17327], Tmin=(1152.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  5\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C1[C]2SC(S)=C(C)C21(5546)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHAAAABBCAIAAACGpLcUAAAABmJLR0QA/wD/AP+gvaeTAAAKC0lE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\n8lTxfy5XItds07PhAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5546, label=\"C=C1[C]2SC(S)=C(C)C21\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.13146,0.114577,-0.000144474,9.22725e-08,-2.31552e-11,29473.5,-5.02266], Tmin=(100,'K'), Tmax=(977.45,'K')), NASAPolynomial(coeffs=[19.853,0.0287029,-1.26917e-05,2.39102e-09,-1.66557e-13,25371.2,-105.782], Tmin=(977.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) +\n",
       "group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1[C]2SC(S)=C(C)C21\"), Molecule(SMILES=\"[CH2]C1=C2SC(S)=C(C)C12\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)CsH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tCds-CdsCsCs = 3\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8939592257  kcal/mol\n",
      "==========\n",
      "C=C1CCC(C)([C]=S)S1(2882)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGUAAAAsCAIAAADzSeE8AAAABmJLR0QA/wD/AP+gvaeTAAAHrklE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\n",
      "text/plain": [
       "Species(index=2882, label=\"C=C1CCC(C)([C]=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.110498,0.0749458,-3.04299e-05,-1.56243e-08,1.12521e-11,35498.9,27.9303], Tmin=(100,'K'), Tmax=(1039.1,'K')), NASAPolynomial(coeffs=[19.6003,0.0308597,-1.26798e-05,2.43006e-09,-1.75311e-13,29686.4,-76.1771], Tmin=(1039.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cds-CdsCsSs) + other(R) + group(C=S-CsH) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group(Sd-Cd) +\n",
       "other(R) + ring(thiolane) + radical(C=SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CCC(C)([C]=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tC=SJ-Cs = 1\n",
      "\tring\n",
      "\t\tthiolane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tC=S-CsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C4H8(3)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACoAAAAlCAIAAAC79+zZAAAABmJLR0QA/wD/AP+gvaeTAAACAElE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\nXuVYru8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=3, label=\"C4H8\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.44004,0.0285379,2.55294e-06,-1.63981e-08,6.47093e-12,-3899.73,12.8315], Tmin=(100,'K'), Tmax=(1089.9,'K')), NASAPolynomial(coeffs=[6.76112,0.0251858,-1.00462e-05,1.837e-09,-1.2682e-13,-5584.46,-11.7949], Tmin=(1089.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 4\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "CC[C]1SC(S)=C2CC12(5080)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAG4AAAA+CAIAAABFt7lbAAAABmJLR0QA/wD/AP+gvaeTAAAI/klE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\nKpX+/v4vX7500HvJFTi6lf9D/BuYlvaxkkBS+wAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5080, label=\"CC[C]1SC(S)=C2CC12\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01908,0.113165,-0.000131511,8.01849e-08,-1.95892e-11,22239.6,0.188416], Tmin=(100,'K'), Tmax=(994.05,'K')), NASAPolynomial(coeffs=[17.8891,0.0370786,-1.6697e-05,3.18343e-09,-2.23411e-13,18480.5,-90.9197], Tmin=(994.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC[C]1SC(S)=C2CC12\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C=C(C)[CH]SS(290)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFwAAAAnCAIAAAANaLgNAAAABmJLR0QA/wD/AP+gvaeTAAAFFklE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\nAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=290, label=\"C=C(C)[CH]SS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.807815,0.0680757,-6.96219e-05,3.68827e-08,-7.7969e-12,17464.3,25.6415], Tmin=(100,'K'), Tmax=(1145.36,'K')), NASAPolynomial(coeffs=[14.0224,0.0219256,-9.18175e-06,1.70268e-09,-1.18046e-13,14437.2,-39.9045], Tmin=(1145.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-\n",
       "SsH) + gauche(Ss(RR)) + other(R) + radical(CsJ-CdSsH)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[CH]SS\"), Molecule(SMILES=\"[CH2]C(C)=CSS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CdSsH = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.33184476327  kcal/mol\n",
      "==========\n",
      "CC(=CSC(C)(C)C)CSC(C)(C)C(253)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJoAAAA4CAIAAACKSXalAAAABmJLR0QA/wD/AP+gvaeTAAAJGUlE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\nAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=253, label=\"CC(=CSC(C)(C)C)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.74183,0.223279,-0.000266082,1.76386e-07,-4.75495e-11,-24800.3,52.5087], Tmin=(100,'K'), Tmax=(899.81,'K')), NASAPolynomial(coeffs=[25.1174,0.0861021,-3.74117e-05,6.96891e-09,-4.80707e-13,-30354,-93.1122], Tmin=(899.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) +\n",
       "group(Cds-CdsSsH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(=CSC(C)(C)C)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 6\n",
      "\t\tCs(RRRR) = 4\n",
      "\t\tSs(CsR) = 1\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsSsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 4\n",
      "\tother\n",
      "\t\tR = 14\n",
      "\n",
      "Uncertainty dG =  4.42295150324  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[C](C=S)CS(1698)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIUAAAA1CAIAAADgcr8eAAAABmJLR0QA/wD/AP+gvaeTAAAIDklE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\n3W3Ath9U47/wdwbZ1BYfrAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1698, label=\"[CH2]C(=C)C[C](C=S)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.04313,0.115753,-0.000144684,9.79753e-08,-2.66948e-11,40939.6,36.2509], Tmin=(100,'K'), Tmax=(894.09,'K')), NASAPolynomial(coeffs=[15.8675,0.0400969,-1.77549e-05,3.33105e-09,-2.30522e-13,37915.7,-43.4395], Tmin=(894.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) +\n",
       "other(R) + group(Cds-CdsSsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) +\n",
       "other(R) + group(Ss-CdH) + gauche(Ss(RR)) + other(R) + radical(SJ-Cd) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CC(=C[S])CS\"), Molecule(SMILES=\"[CH2]C(=C)C[C](C=S)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCd(CsCs) = 2\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsSsH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.05163890393  kcal/mol\n",
      "==========\n",
      "C4H9SH(4)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADAAAAA2CAIAAAAOOY3NAAAABmJLR0QA/wD/AP+gvaeTAAABkUlE\nQVRYhe2YP0tCURiHf+bN00UDKSFyMQiEaIzmWvoAuTS4Sx/BrYLWPoAubi0KDk4NhRXRpDg0WIQ3\nsZr0GlcruP25DTUZ8co9h7zF+ywHDpwfD5z3Pbwcn+M48BJjoxYYRI1QoVBIp9NKotQImabZ7XaV\nRP3TK1MIC1GwEAULUbAQBQtRsBAFC1GwEIXnhLTPJZ/PywzFpVKp0Whks1n3HpqWTCaFEF9C1WrV\nNE3XcYZhtNvtSqXiOkHX9UQiIYSAo4JMJpNKpZREea6GWIiChShYiIKFKFiIgoUofI6Kb2HLsmzb\njkQiXhFSyHBXdrzz447dR72I8z2c7qKWQ+dKUkiTPI96EcEZLG1Cm4B1i9YZpuMjFbJaWNyAPwAA\n4RjCMck86S4LRWEc4tn9PD7AcEX9vYYArGwBgP2IZhmdS7zZmIpjfg2BSSmjoSbv8ja9Y/ed6wOn\nlvPMkD8exNwqeveSMdJCF/t4aOL9FS9PaJ4gFJXMk+6y2WXcHKF3B79AOIaFdcm8P/pS/yIsRPEB\nzXOEaB8e7l8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4, label=\"C4H9SH\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.794537,0.0622614,-5.19752e-05,2.30553e-08,-4.10424e-12,-15665,21.1414], Tmin=(100,'K'), Tmax=(1351.75,'K')), NASAPolynomial(coeffs=[14.2061,0.0225745,-7.93528e-06,1.3351e-09,-8.71406e-14,-19290.8,-47.6037], Tmin=(1351.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  7\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C[C]1CSS1(551)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAD0AAAApCAIAAAAJR7YzAAAABmJLR0QA/wD/AP+gvaeTAAAC/klE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\nlXUu1km1w7pQm1ki1vdt9L9+n3Zb/QZbl6IO95lgQgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=551, label=\"C[C]1CSS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.081,0.0376209,-2.54773e-05,8.59779e-09,-1.17424e-12,28376.1,18.1413], Tmin=(100,'K'), Tmax=(1689.01,'K')), NASAPolynomial(coeffs=[10.9815,0.0165421,-6.75744e-06,1.2089e-09,-8.05749e-14,25369.5,-29.4639], Tmin=(1689.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Ss-SsCs) +\n",
       "other(R) + group(Ss-SsCs) + other(R) + ring(1,2-dithietane) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"C[C]1CSS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tring\n",
      "\t\t1,2-dithietane = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\tgroup\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\n",
      "Uncertainty dG =  2.09165006634  kcal/mol\n",
      "==========\n",
      "C=C[C]1SC(=S)[C]2CC12(5740)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGgAAAA+CAIAAABIqckcAAAABmJLR0QA/wD/AP+gvaeTAAAJSUlE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\ngg==\n",
      "text/plain": [
       "Species(index=5740, label=\"C=C[C]1SC(=S)[C]2CC12\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.819815,0.0941063,-8.79036e-05,3.41223e-08,-3.17065e-12,45242.5,-1.14063], Tmin=(100,'K'), Tmax=(1016.2,'K')), NASAPolynomial(coeffs=[23.8171,0.0181408,-6.78592e-06,1.25218e-09,-8.95917e-14,39150.4,-125.733], Tmin=(1016.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(SJ-Cd) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C[C]1SC([S])=C2CC12\"), Molecule(SMILES=\"[CH2]C=C1SC([S])=C2CC12\"), Molecule(SMILES=\"C=C[C]1SC(=S)[C]2CC12\"), Molecule(SMILES=\"[CH2]C=C1SC(=S)[C]2CC21\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-CdH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C=C1CC[C]1CSC(=S)C(=C)C(1963)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAH8AAABHCAIAAACh9g+EAAAABmJLR0QA/wD/AP+gvaeTAAAJ+ElE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\nRK5CYII=\n",
      "text/plain": [
       "Species(index=1963, label=\"C=C1CC[C]1CSC(=S)C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[9.19032,0.0401423,7.95506e-05,-9.92719e-08,2.34277e-11,41915.7,-3.27639], Tmin=(100,'K'), Tmax=(1786.22,'K')), NASAPolynomial(coeffs=[98.2421,0.0314213,-7.32679e-05,1.75339e-08,-1.2859e-12,-20319.4,-569.716], Tmin=(1786.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsC=SCs) + other(R) + group(C=S-CsSs) + other(R) +\n",
       "group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCs) + other(R) + group(Sd-Cd) + other(R) + ring(methylenecyclobutane) +\n",
       "radical(Allyl_T)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CC[C]1CSC(=S)C(=C)C\"), Molecule(SMILES=\"[CH2]C1CCC=1CSC(=S)C(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_T = 1\n",
      "\tring\n",
      "\t\tmethylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\n",
      "Uncertainty dG =  3.49106001094  kcal/mol\n",
      "==========\n",
      "C4H10(5)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACoAAAAlCAIAAAC79+zZAAAABmJLR0QA/wD/AP+gvaeTAAAB4ElE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\nDMOe5J1/agIAWJalKOqZBgy99N/OO/2X+iMtpaKEAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5, label=\"C4H10\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.37162,0.0253351,3.21599e-05,-5.28375e-08,2.02537e-11,-18375.3,13.3774], Tmin=(100,'K'), Tmax=(991.34,'K')), NASAPolynomial(coeffs=[8.10858,0.0278371,-1.04376e-05,1.90941e-09,-1.34679e-13,-20773.2,-20.6073], Tmin=(991.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 3\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 4\n",
      "\n",
      "Uncertainty dG =  2.04633819297  kcal/mol\n",
      "==========\n",
      "CCC12[CH]C1(C)C(=S)S2(4856)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAA6CAIAAADEGhvDAAAABmJLR0QA/wD/AP+gvaeTAAAIwklE\nQVR4nO2be0wT2R7HD+5CIawCt9BieVlaiAhCxEJAUEzsxaSgxgREGgsbEptrVMQHlsQXiY9UEk3/\nQSUmmEJXsPGBEIyLXgOU5fLuuhayQEt5KIhQqW0BO7Qz9w9WAqUtA8y0mPj5q53zO7/55nvmnDmP\n1gFBEPCDpVhnbwHfBz9sQsUPm1Dxs70FAADpQN8rMNEHDNNgvQ/wiwPEYHtrMmUN2PT3M+BKBtv/\nA352Bpr3YOiPHzaZQzMEQtPAT04AAOAeANwD7C3IDGtgbPqFApT/BdOf7a3DGg72nzdBk2CgFqi6\ngREC/woGtH8Dp/V2lrSINWDTHDOTYPAPoBsGEb/aW4opa6DTzeHoCjbtBtphe+swg91samxs/OeT\n7CFQDwDYAGamwEA9+IViL0lWsEOngyAoNzf35cuX7969c3JyAqpeMNQAtB/ATwTgHgBoewHBzcaS\nlgaxLXK5nMFgJCUljY+PW4opLy/v6+uzpaolWdjpIB34+xn43y0guQb+fABUPdg2SXl5eUxMzJEj\nR6qqqohEoqUwlUqVlpYGQRC2d18VC0x7W4LIf0f0OsRoQCb6kb9+w6o1JicnORwOlUptaWlBE89m\ns8+cOYPV3VfPQpsk1xGDfnGQSqVazT1kMlloaGhKSoparUZZRa1W02i0Z8+erea+GLLQJukDpPcF\nMmVqyvr164lEYkxMTEZGxrVr1x49etTR0aHVatHcQCQSEYlEgUAAw/CylLW2tpLJZKVSuaxalqiv\nr4+NjZVIJCurvvBNZ3lCrFarFQpF3zc6OztlMpmDgwONRgv8xpYtW7Zu3erm9s97anJy8tixY42N\njeXl5QwGYwUDgkAgKCsrk0gkTk5OKxtSVCpVSUnJ/fv3AQDR0dHV1dW3b9/mcDjLTmTePUiHyH9H\n/nxgxWCj0ahUKmtqagoLC3NyclgsVlBQEIFAoFKpycnJLS0tmzdvPnTo0JcvX1bWgAiCwDB88ODB\n3Nzc5VY0GAxisZjJZLq5uXG53La2ttnrPT09oaGhHA5nampqWQktTwgMekRyfVZrZGRkWlraxYsX\nS0pKmpqarAxVEAR1d3efP3/ew8Pj5s2by+1oi5mYmKBSqRUVFSjjBwYGeDyej48Pk8kUCoUajcYk\nQKvVpqSkREZGLqs7L7Tp3W/IRD9inEGgSUTxCpE+QBAEhmGFQlFZWcnn87lcLpPJDAwMJBAIgYGB\nycnJPB6vqKjo1atXCoViNsfw8LCjo+Pjx4/Ri7BOc3MzmUzu7++3EjMzMzP7+Hh6evJ4vM7OTivB\nMAzz+Xwymfz69WuUGhaOTagnxCMjIz09Pb3f6OnpkcvlRCIxODg4KCjI2dm5tra2ubnZxcVlZWOK\nCQUFBU+fPpVIJI6OjiZFAwMDd+/eFYlEISEhXC533759zs7OaHLW1tay2exTp07xeLylo9G3qnXm\nD1WNjY1sNvv48eNYJYdheP/+/Xl5eXNXlvX4WGJwcDAqKurw4cM6nc56JF6LFY1GExwc/PDhQ6wS\nqlSqgICAyspKpVLJ4/EoFAqTyRSLxdPT06tJOz09nZWVFR4eLpfLrYThuKZra2sjkUhzY9bqefLk\nybp169zc3LKyspqamrBKiyBIUVGRp6enldksvktfgUDAYDD0ejMz++VSV1fn5+e3YcOGhoaG1Wdb\nTENDA4VC4fF4RqNxcSm+Ns1OfE6fPr2aJBAEZWdn+/r61tXVsVisqqoqrOSZ8OHDh9jY2KSkpImJ\nCZMifLflHBwciouLKyoqKioqVpZBqVTGx8crFAqpVLpr1y5/f//BwUFsRc5BoVDq6+vDwsKio6Nl\nMtmCMpxaZj7Nzc0kEmkFq7OqqqqNGzfOXw9ev359/vsOJ0pLS0kkklgsnrtio225goKC6Oho9IOU\nXq/Pzs6m0WgmGy+lpaVsNhsHgaY0NDT4+Pjk5+fPfrXRXvi5c+e8vb0vX76MJlihUMTFxX38+LG9\nvT0qKmp+Ea6dbj5xcXGtra1DQ0NTU1MA2HCTV6VSbdq06fnz59bDysrKvLy8ioqKzJYqlUp/f38c\n1C2BTffC6+vrvb29379/b7Z0doeTTqe3t7dbygBBEIFAmJmZwU2jeWx6ALVz584TJ06w2WyDwWBS\n1NvbGx8fbzAYOjo6IiMjLWVwdHT08vIaHrb5WZ6Nm8VoNCYmJl66dGn+RZFIRCaThUIhmgw7duxY\n8SbkirG1TQiCjI6O+vr61tTUIAii0+k4HE5YWFhXVxfK6mlpaRguFVFih1NfEokkEokyMzPfvHnD\nYDBcXFxaWlpCQkJQVrfZy24+9jkcT0hI2LZtG5PJTEhIuHPnzrK2pfz8/IaGhvDTZhb72DQ2NtbZ\n2Zmeni6VSul0+q1bt9RqNcq6dnma7DA26fX62NjYGzduzH6VSqVcLtfd3T01NRXN9khHR0dERATO\nGk2xg00nT55MTU01OU349OkTn8/38/Pbvn27UCi0MjMaHx/38PDAX+YCbG1TcXFxaGiopaNQCILE\nYnFcXByVSuXz+ZaOcFxdXRcfmeCKTW1qa2sjk8nd3d1oIjkcjoeHB5fLlclkJqUhISGLL+KK7Wwa\nGxtDs6abz8jIyJUrV0gkEpPJrKysnOune/fuffHiBT4yzWMjmwwGw549ey5cuLCCul+/fhUKheHh\n4XQ6XSAQaLXao0eP3rt3D3ORVrCRTXl5eSwWy+w2M0qMRmN1dXViYiKJREpISMjJycFQ3pLYwiax\nWEyn0z9//oxJtq6urgMHDmRmZmKSDSW42ySTychk8tu3b/G+Ea7ga5Narcb2UNNe4LhYgWE4IyOD\nxWKlp6djm7mwsPDs2bMwDGOb1hr4tcDVq1d3796Nx05jREQEgUBA+XM9TMDLpurqan9//9HRUTyS\nj46O9vb24pHZErjYJJfLvb29sT3mty/Y26TT6cLDwy0djXynYP9njPz8/L6+vpKSEmzT2hfsbdJo\nNC4uLot/1vZds5b+T7eG+T/X2BTjp881rgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=4856, label=\"CCC12[CH]C1(C)C(=S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.04739,0.102359,-9.44823e-05,4.36113e-08,-7.98827e-12,23051.6,-1.70119], Tmin=(100,'K'), Tmax=(1314.92,'K')), NASAPolynomial(coeffs=[22.3091,0.0313079,-1.34301e-05,2.5175e-09,-1.75227e-13,16909.3,-120.777], Tmin=(1314.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCs) + other(R) + group(Sd-Cd) + other(R)\n",
       "+ polycyclic(PolycyclicRing) + radical(cyclopropane)\"\"\"), molecule=[Molecule(SMILES=\"CCC12[CH]C1(C)C(=S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tcyclopropane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsHH = 2\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tC=S-CsSs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "CC1CC=C2CS[C]1S2(3326)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE0AAAA8CAIAAACsFaCDAAAABmJLR0QA/wD/AP+gvaeTAAAI00lE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\n",
      "text/plain": [
       "Species(index=3326, label=\"CC1CC=C2CS[C]1S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8737,0.136652,-0.000203444,1.59291e-07,-4.9285e-11,22718.9,-0.403597], Tmin=(100,'K'), Tmax=(812.46,'K')), NASAPolynomial(coeffs=[17.6751,0.0381554,-1.74389e-05,3.25309e-09,-2.21575e-13,19616.7,-90.1979], Tmin=(812.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsSsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-CdsSsHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCs) + other(R) + group(Ss-CsCd)\n",
       "+ other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsSsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC=C2CS[C]1S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsSsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsSsSsH = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)SC1SC(C=C)=CC=1C(5364)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAH4AAAA8CAIAAAAv0Zm4AAAABmJLR0QA/wD/AP+gvaeTAAAMNElE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\nRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5364, label=\"[CH2]C(C)(C)SC1SC(C=C)=CC=1C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93209,0.155277,-0.000133499,4.50393e-08,-1.39451e-12,25689.1,46.7198], Tmin=(100,'K'), Tmax=(994.69,'K')), NASAPolynomial(coeffs=[34.4245,0.0383847,-1.35552e-05,2.40367e-09,-1.67612e-13,16210.7,-147.413], Tmin=(994.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) +\n",
       "group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + ring(thiophene) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)SC1SC(C=C)=CC=1C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 3\n",
      "\n",
      "Uncertainty dG =  3.79143772203  kcal/mol\n",
      "==========\n",
      "C=C1CC[C](C)C(=S)S1(2711)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFkAAABCCAIAAACzeO2gAAAABmJLR0QA/wD/AP+gvaeTAAAIp0lE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\nAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=2711, label=\"C=C1CC[C](C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0916508,0.0702499,-1.81982e-05,-2.33234e-08,1.23925e-11,27180.4,28.1976], Tmin=(100,'K'), Tmax=(1076,'K')), NASAPolynomial(coeffs=[17.9524,0.0361645,-1.5725e-05,3.0521e-09,-2.19702e-13,21466.2,-67.9703], Tmin=(1076,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) +\n",
       "group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(Cyclohexane) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CCC(C)=C([S])S1\"), Molecule(SMILES=\"C=C1CC[C](C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "S8(6)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEYAAABJCAIAAAAPGscGAAAABmJLR0QA/wD/AP+gvaeTAAAFYElE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\n7tHSfeBv0Y5oo8BxDhAAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=6, label=\"S8\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.875158,0.127616,-0.000274326,2.5658e-07,-8.71258e-11,8626.64,33.0059], Tmin=(100,'K'), Tmax=(905.37,'K')), NASAPolynomial(coeffs=[12.6991,0.0180726,-1.07085e-05,1.98996e-09,-1.2637e-13,8200.33,-19.9126], Tmin=(905.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"S1SSSSSSS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  9\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C1CC[C]1CS[S](1852)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGMAAAA4CAIAAABmENH2AAAABmJLR0QA/wD/AP+gvaeTAAAHCklE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\n",
      "text/plain": [
       "Species(index=1852, label=\"C=C1CC[C]1CS[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[10.9826,-0.00918658,0.000125065,-1.21569e-07,2.78399e-11,39834.2,-14.6382], Tmin=(100,'K'), Tmax=(1737.99,'K')), NASAPolynomial(coeffs=[78.9549,0.0263732,-7.13326e-05,1.73288e-08,-1.28287e-12,-12790.5,-463.558], Tmin=(1737.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsH) + other(R) +\n",
       "ring(methylenecyclobutane) + radical(SJ-Ss-Cs) + radical(Allyl_T)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CC[C]1CS[S]\"), Molecule(SMILES=\"[CH2]C1CCC=1CS[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_T = 1\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\tring\n",
      "\t\tmethylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\n",
      "Uncertainty dG =  2.62202212043  kcal/mol\n",
      "==========\n",
      "CC(=CSC(C)(C)C)C[S](561)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAH4AAAAwCAIAAABYE1nDAAAABmJLR0QA/wD/AP+gvaeTAAAHnklE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\no8gAmd/h/Gn5HcUqDBomJzIsAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=561, label=\"CC(=CSC(C)(C)C)C[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3468,0.145474,-0.000175429,1.17097e-07,-3.17036e-11,6947.79,37.2863], Tmin=(100,'K'), Tmax=(897,'K')), NASAPolynomial(coeffs=[17.9801,0.054831,-2.38525e-05,4.44346e-09,-3.06431e-13,3301.12,-58.5701], Tmin=(897,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsSsH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Ss-CsCd) + gauche(Ss(CsR)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical(SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"CC(=CSC(C)(C)C)C[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cs = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tSs(CsR) = 1\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsSsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CsH = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.25  kcal/mol\n",
      "==========\n",
      "CC[C]1SC2SC1C=2C(4832)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEsAAAAwCAIAAADWyRC/AAAABmJLR0QA/wD/AP+gvaeTAAAH4klE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\nDX5a6e8F5B+IKvzn8OP/6+vHV/g/f4V8HHCgvecAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4832, label=\"CC[C]1SC2SC1C=2C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.25212,0.141792,-0.00020254,1.4546e-07,-4.06625e-11,21607.3,-1.9001], Tmin=(100,'K'), Tmax=(883.3,'K')), NASAPolynomial(coeffs=[22.4051,0.030133,-1.29255e-05,2.35038e-09,-1.58455e-13,17251.3,-117.797], Tmin=(883.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-\n",
       "CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC[C]1SC2SC1C=2C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C=[C]CSC(=S)C(=C)C(1718)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHUAAAA/CAIAAABRpRDhAAAABmJLR0QA/wD/AP+gvaeTAAAHMElE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\nar/bAFGvD9sAyW96+RtbxOf34gOjXgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1718, label=\"C=[C]CSC(=S)C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.03124,0.11905,-0.00017631,1.44832e-07,-4.74701e-11,47287.8,34.73], Tmin=(100,'K'), Tmax=(824.81,'K')), NASAPolynomial(coeffs=[12.5872,0.043024,-1.98934e-05,3.73191e-09,-2.54938e-13,45380.9,-26.2896], Tmin=(824.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) +\n",
       "gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SCs) + gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R) +\n",
       "radical(Cds_S)\"\"\"), molecule=[Molecule(SMILES=\"C=[C]CSC(=S)C(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCds_S = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 4\n",
      "\t\tSs(RR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.05163890393  kcal/mol\n",
      "==========\n",
      "S6J(7)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAAeCAIAAACUvmYIAAAABmJLR0QA/wD/AP+gvaeTAAAEjUlE\nQVRoge2ab0gbdxjHn9bObiSdiReNMysRioVt6IZjczN70RfKXkxfDD0GBbGvjvlieTEGB0PIC+l2\nDAch7/Km1s0WF2gHMgalbozUVFDQ6hIzrTtjYhLFPzF/tObP+exFYrKauzUmd2no8nkVnt/d8/3l\ne/e93+VHziAilBGVs897Ai8gZU/Fp+yp+JwTuV8sAux9CLCQeAIXNHBRB8RlkSVKHrE9/etnkKnh\n3c/h3MsQWgePrexpwYQ88NZnUFEJAKDQgkIrcv9sSi8ZYnsqr4fV30DTCq9Ui9xZiNJLxhmR309j\n+7D2B+wsAReD6stwqQMqL4jZP5vJb+DDr1LJKAI5xEJsT9PE98Ftg4gP3r4mSf80j26CXF28ZCz8\nCDI1XNRlYtF09cQh4rxLzc7OOhyOp0ovyaDhCoR9ovT/L94kAY9g/ibYGHDehVhYWrmQBxquQKUM\nzlaAQpttKBTu6fz8fFdXV2dnp0wmAwCw34a9NThKQPwA1qwgr08e1t/f73a7C9Tip1IGjZ/AB1/C\n+19ApRycdyRRSZNcMJ7sZo8MDg6aTCYAAMyXpaUlkiTr6uqMRmMkEklVt5dx7gZaB9H2HTp+wsO9\nZNlsNtfX1xuNRo7j8lZM4/F4RkdHeQYSUXxwHRFDoVDhKvxEI7j8C059j5Pf4uIdjKaEEomEXC5v\naGhAxHw8XVlZIUmSIAiGYcLhcI5nsSzb3t6u0+mcTmceokm8Xi9FUSqVamxsLFX68xYGXMjFMbaP\nf9/HuWFEZBiGYZhEIpG30LOJRXDlHj4aThdWV1e9Xi8KehoNo/MuPhxC6yDO3cDtpWR5fX2doqia\nmhqGYfK4F46OjkZGRjQajcFgiEajpzrX5/NRFKVQKGia3traygzwJWN5ebm1tbWtrW1xcfG0k8xm\nd3d3YGCAZ+A4FicQ8HT+B1y5h9EIcgkMuHDhFiIeHh6qVCqDwbC9vV3IFP1+f3d3d3Nz88zMTC7H\nb2xs6PV6giBomt7c3MxRheM4s9msVCppmj7t9UsTCARomlYoFBRFpZ5afLE4gYCnD65jgmceT90g\nhTE+Pq7Vai0WC6JgLPb29miaJghCr9e73e48VFiW7ejoaGpqmp6ePtWJwWDQYDDU1tZSFMWybGZA\nYMH4NylPTSaTyWTKlOeG8fGveLCTx9fInUAgYLVaEfljgYh9fX0URblcrgKFLBaLWq3W6/WZtVSY\ng4MDhmHUanVvb29+j46Up0qlsrq6OlMWWN2kQiAWPp9PLAW/39/T09PS0pKKMF8y4vF40k2SJO12\ne95aKU8dDofD4eAZz1rdJKEosUBEm82W+sSXjImJCZIkFxYWClTJ4bcpF4OpIfjoawleoI8pjV2C\nYDBYVVVVeG8BT+234XUdvKoBLgaehxBah3euFS72bF6IXQIBT3ceg2cSwl6oOA8KLVz6GM6LcAFz\nogixAGmTIdm+1Kl4XrEASZIh9p50frz2Hrh+z8TijU+LJ53cP5saErFlaXhKNALRWFTFE8k43j8T\nhdLIfvGRcsH4v3oqJeX/TIhP2VPx+Qc8oKaTiyblnAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=7, label=\"S6J\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.572362,0.0958633,-0.000225224,2.23213e-07,-7.90034e-11,26008.3,30.708], Tmin=(100,'K'), Tmax=(898.19,'K')), NASAPolynomial(coeffs=[6.75831,0.018058,-1.13569e-05,2.17882e-09,-1.42247e-13,26924.3,12.8136], Tmin=(898.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) +\n",
       "gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) +\n",
       "other(R) + radical(SJ-Ss-Ss) + radical(SJ-Ss-Ss)\"\"\"), molecule=[Molecule(SMILES=\"[S]SSSS[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Ss = 2\n",
      "\tgauche\n",
      "\t\tSs(RR) = 6\n",
      "\tgroup\n",
      "\t\tSs-SsSs = 4\n",
      "\t\tSs-SsH = 2\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "[CH2]C1CSSCC=1[CH2](2071)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFQAAABCCAIAAABGhmYQAAAABmJLR0QA/wD/AP+gvaeTAAAG7UlE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\nj8T/AYZNWOqL+mtUAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=2071, label=\"[CH2]C1CSSCC=1[CH2]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.395666,0.0940828,-9.24101e-05,4.62805e-08,-9.29016e-12,35111.6,20.3988], Tmin=(100,'K'), Tmax=(1197.17,'K')), NASAPolynomial(coeffs=[18.2958,0.0316301,-1.41591e-05,2.70467e-09,-1.90331e-13,30636.3,-73.1403], Tmin=(1197.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + other(R) + group(Cs-CdsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsCs) + other(R) +\n",
       "ring(Cyclohexane) + radical(Allyl_P) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1CSSCC=1[CH2]\"), Molecule(SMILES=\"[CH2][C]1CSSCC1=C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 2\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 2\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\n",
      "Uncertainty dG =  2.7156951228  kcal/mol\n",
      "==========\n",
      "C[C]1CC(=S)C2CC12S(3705)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGMAAAA7CAIAAADghKNYAAAABmJLR0QA/wD/AP+gvaeTAAAIbElE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\nSUVORK5CYII=\n",
      "text/plain": [
       "Species(index=3705, label=\"C[C]1CC(=S)C2CC12S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.323814,0.102076,-0.000114309,7.28381e-08,-1.94572e-11,23338.6,-0.739538], Tmin=(100,'K'), Tmax=(893.69,'K')), NASAPolynomial(coeffs=[11.8892,0.0474128,-2.25609e-05,4.39709e-09,-3.11676e-13,21155.7,-58.2875], Tmin=(893.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-C=SCsCsH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-C=SCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsCs) + other(R) + group(Ss-CsH) + other(R) + group(Sd-Cd) + other(R)\n",
       "+ polycyclic(PolycyclicRing) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C]1CC(=S)C2CC12S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-C=SCsCsH = 1\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "CC(=C=S)C[S](976)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF4AAAAqCAIAAAC1A3vuAAAABmJLR0QA/wD/AP+gvaeTAAAFj0lE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\ncSPXAwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=976, label=\"CC(=C=S)C[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.059738,0.100139,-0.00017884,1.57529e-07,-5.22443e-11,40510.7,28.0522], Tmin=(100,'K'), Tmax=(893.83,'K')), NASAPolynomial(coeffs=[11.1039,0.0254638,-1.20441e-05,2.18687e-09,-1.42833e-13,39502.3,-19.0301], Tmin=(893.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + group(Cdd-CdSd) + other(R) + group(Ss-CsCs) + other(R) +\n",
       "radical(SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"CC(=C=S)C[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cs = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tSs(CsH) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCdd-CdSd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.29128784748  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[C](C)C=S(1668)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHwAAAAvCAIAAACuZjmwAAAABmJLR0QA/wD/AP+gvaeTAAAGMUlE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\nRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1668, label=\"[CH2]C(=C)C[C](C)C=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.150908,0.0811546,-6.46921e-05,2.65317e-08,-4.37635e-12,36511.9,32.3718], Tmin=(100,'K'), Tmax=(1441.66,'K')), NASAPolynomial(coeffs=[18.1396,0.030406,-1.18897e-05,2.11429e-09,-1.42081e-13,31238.2,-62.56], Tmin=(1441.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) +\n",
       "gauche(Cd(CsCs)) + other(R) + group(Cds-CdsSsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CdH) +\n",
       "gauche(Ss(RR)) + other(R) + radical(SJ-Cd) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CC(C)=C[S]\"), Molecule(SMILES=\"[CH2]C(=C)C[C](C)C=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCd(CsCs) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsSsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "[CH2]C=C1C=C(C)C(=S)S1(5247)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF4AAAA9CAIAAACr0EnNAAAABmJLR0QA/wD/AP+gvaeTAAAJk0lE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\nqVMMxBeFAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5247, label=\"[CH2]C=C1C=C(C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.158651,0.0707015,-1.29284e-05,-5.07944e-08,2.91699e-11,29262.6,28.6338], Tmin=(100,'K'), Tmax=(940.94,'K')), NASAPolynomial(coeffs=[25.9002,0.0119461,-2.19444e-06,3.57509e-10,-3.18816e-14,22055.7,-107.736], Tmin=(940.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group\n",
       "(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"C=CC1=CC(C)=C([S])S1\"), Molecule(SMILES=\"C=CC1=C[C](C)C(=S)S1\"), Molecule(SMILES=\"C=C[C]1C=C(C)C(=S)S1\"), Molecule(SMILES=\"[CH2]C=C1C=C(C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C=C(C)C([S])(S)C(C)(C)C(537)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFAAAAA/CAIAAAD40dh1AAAABmJLR0QA/wD/AP+gvaeTAAAFO0lE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\n",
      "text/plain": [
       "Species(index=537, label=\"C=C(C)C([S])(S)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41202,0.116306,-9.41381e-05,3.93302e-08,-6.7591e-12,6971.22,37.6301], Tmin=(100,'K'), Tmax=(1353.27,'K')), NASAPolynomial(coeffs=[20.2266,0.052346,-2.32431e-05,4.40474e-09,-3.07034e-13,1114.67,-73.3098], Tmin=(1353.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + gauche(Cs(CsCsCsCs)) + other(R) + group(Cs-CsCsCsCs) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical(SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C([S])(S)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cs = 1\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 2\n",
      "\t\tCs(Cs(CsCsCs)RRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(CsCsCsCs) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-CsH = 2\n",
      "\t\tCs-CsCsCsCs = 2\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.26917420766  kcal/mol\n",
      "==========\n",
      "C=C1[CH]CC(C)C(=S)S1(2878)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAG0AAAA/CAIAAABl3NH9AAAABmJLR0QA/wD/AP+gvaeTAAAJbUlE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\nz0/Mr//lQsMvH9Hwy0c0/A+HA3LKX4GazgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=2878, label=\"C=C1[CH]CC(C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.330625,0.057455,3.22901e-05,-8.17238e-08,3.3984e-11,26692.8,26.0718], Tmin=(100,'K'), Tmax=(1012.2,'K')), NASAPolynomial(coeffs=[20.2927,0.0337565,-1.43737e-05,2.87557e-09,-2.1494e-13,19824.6,-84.4406], Tmin=(1012.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)HHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCd) + other(R) + group\n",
       "(Sd-Cd) + other(R) + ring(Cyclohexane) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1=CCC(C)C(=S)S1\"), Molecule(SMILES=\"C=C1[CH]CC(C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-C=SCsCsH = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "C=C(C)C(=S)SC(C)(C)C(393)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGMAAAA9CAIAAAA23UBFAAAABmJLR0QA/wD/AP+gvaeTAAAIJ0lE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\n",
      "text/plain": [
       "Species(index=393, label=\"C=C(C)C(=S)SC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33726,0.118282,-0.000108596,5.42687e-08,-1.12414e-11,-2220.85,36.3945], Tmin=(100,'K'), Tmax=(1140.61,'K')), NASAPolynomial(coeffs=[17.1751,0.0533617,-2.32209e-05,4.36905e-09,-3.04427e-13,-6443.97,-55.3526], Tmin=(1140.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SCs) +\n",
       "gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C(=S)SC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.20156211872  kcal/mol\n",
      "==========\n",
      "C[C](C)C(22)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACoAAAAlCAIAAAC79+zZAAAABmJLR0QA/wD/AP+gvaeTAAAB/UlE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\nqKAAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=22, label=\"C[C](C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.58814,0.03094,-7.08927e-06,-2.52738e-09,9.7191e-13,3908.8,13.7543], Tmin=(100,'K'), Tmax=(1673.56,'K')), NASAPolynomial(coeffs=[7.5809,0.0271243,-1.09451e-05,1.90691e-09,-1.23455e-13,1100.88,-16.3003], Tmin=(1673.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 3\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 4\n",
      "\n",
      "Uncertainty dG =  2.06155281281  kcal/mol\n",
      "==========\n",
      "S6(9)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADkAAAA2CAIAAADyLKYHAAAABmJLR0QA/wD/AP+gvaeTAAADTElE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\nRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=9, label=\"S6\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.11673,0.07243,-0.000147196,1.31479e-07,-4.30247e-11,9769.04,21.2412], Tmin=(100,'K'), Tmax=(913.8,'K')), NASAPolynomial(coeffs=[10.9766,0.00726362,-4.10195e-06,7.30708e-10,-4.42731e-14,8885.85,-20.4109], Tmin=(913.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"S1SSSSS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  12\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "[CH2]C1CC(=C)SC2SC1=CC=2C(6292)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGMAAABXCAIAAACfsmx5AAAABmJLR0QA/wD/AP+gvaeTAAAMAElE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\nAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=6292, label=\"[CH2]C1CC(=C)SC2SC1=CC=2C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1985,0.156445,-0.00018804,1.15375e-07,-2.77443e-11,44261.7,10.4651], Tmin=(100,'K'), Tmax=(1021.45,'K')), NASAPolynomial(coeffs=[26.7977,0.0389806,-1.55434e-05,2.79288e-09,-1.89831e-13,38133.8,-134.886], Tmin=(1021.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs)\n",
       "+ other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) + other(R) + group(Ss-CdCd) + other(R) +\n",
       "polycyclic(PolycyclicRing) + radical(Isobutyl)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1CC(=C)SC2SC1=CC=2C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tIsobutyl = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 2\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsSs = 2\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  3.5089172119  kcal/mol\n",
      "==========\n",
      "CC1=C[C]2CCC1(S)S2(4510)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEgAAAA5CAIAAAAa8fp0AAAABmJLR0QA/wD/AP+gvaeTAAAIiklE\nQVRoge2abUxTWRrHDzAyYyjXQgtlGyzKaCMQAWlXAyqaAJkIRDpEUBbfEk2zEYMxaogRUxFkb8wq\nJmDiBVnRdQlWlglEIKRIYHAYhKogi4tTN9gWJVLoe6HF3p79cBGhlL5xm2U3+/vU83Kf//nfnvae\ne57jBSEE/4t4/6cH4Cn+b+y/jVVsbFYPRn4Cv94A3SVg4B6Y+m2uvqvIuufSGgC+8fDoVsDIT8CP\nATh/BN98B7RjQP4LoLGdv3oVG9PKQdRB4OMLAADUMEANc+nqVTwVKUww+hTMKN272mv1PsdmDUDa\nCabeAnwWBLLB9ynA1x8A278osEdgXQNXP7N6+K4NDtybK3Zese6wtAbC1TgVTSbTovIaP7BhL9B9\ndCnIqjPW0NBw//59AAD4Ry1QS4HFDD5PA+nPgMJ0KY5rxnJycgICAoqKiqRSqUsXOsPExER2dnZh\nYWF8fDwAAPzu9+B9B/gFBf23gVEJIn50LZzzU72ysnLz5s39/f0CgYDFYnE4HAzDtFqtez8cKzAM\nYzAYAoFgZmaGlIDOGuvq6qLT6SMjI0TRbDaLRKKsrCwEQbKyskQikcVicW8EUql03759XC53cHDQ\nvQg2ccqYXC5nMpmtra1Lm6ampjAMi4mJYbPZAoFAKpU6r43jOIqigYGBKIp+/vzZ+QudwbGx6enp\nuLi4kpIS+93EYnF+fj6dTk9OThYKhbOzs/b7v3nzJiEhYe/evRKJxIXxOo1jY0eOHDl06JCTM21m\nZkYoFCYnJ9NoND6fPzAwsLSPyWQSCARBQUEYhrk9gR3iwFhZWRmHw5mennY1rkwmQ1E0LCyMw+Hc\nunVramqKqO/r64uOjk5JSRkdHXVjuM5jz1hra2tISMj79+/djm4ymerr69PS0gIDA0+ePMnj8Wg0\nWnl5OY7jbsd0kmWNSSSSkJCQ7u5uUmTGxsYyMjK8vLz6+/tJCegQ28Y0Gk1ERERFRQWJSo2NjVu2\nbElLSyMxph1srDwghMeOHUtMTMzLyyNjRTGHVquNi4sbHx+vq6sjMexy2DBWUlKiUqnKy8vJVdLp\ndAiCVFdXnz17dmJigtzgS7E2Vl9ff/fu3UePHq1Zs4ZcJa1WiyBIbGzs0aNHz507R27wpSwyNjw8\nfPr06cbGRgaDQbqSTqfz9/cHAFy5cuX58+dNTU2kSyzkqzGVSpWZmVlRUREbG+sJJWIqAgDWrl1b\nVVWVl5enVqs9IUQwZwzH8YMHD/J4vAMHDnhISavVEt8YAGDPnj1paWmXLl3ykBYAX15b8vPzk5KS\nSF+JLiQzM7O+vn6+qNFoWCxWV1eXh+TmjFEolJaWFg9pEKSkpLS1tS2saW5uZrPZbqzXnGFuKgqF\nwry8PIPB4LmpQfwrLqxJTU3lcDjFxcUe0Zu3mJube+HCBU/cPILIyMjh4WGrSoVCwWQyxWIx6XJf\njU1OTjKZzL6+PtI1CEJDQ2Uy2dL6hw8fxsTEOHx/c5VFa8Xa2tqtW7eaTCZyNQgQBFGr1Tab9u/f\nX1paSq6c9SKYx+MVFRWRqwEhtFgsPj4+ZrPZZuuHDx+Cg4OXTtSVYG2M0BgaGiJRA0JoNps7Ojrs\ndLh9+3Z8fDyJ72k2Xlvu3Lmzffv25e6uh8BxPDExkcQXJRvGLBZLUlLSjRs3yFEw6eA/G2DPn+HP\nxfDVX+DkW6v20dHR/Px8COHbt2+DgoLEYjEpfyS2sy0SiSQ+Pr63t3fTpk0rfZ68/ivwY4D1O7/m\n77b+Yb7RYDDs2rUrNzf3/PnzZrOZxWIplUocx318fPz9/REEWbduHYVC8ff3p1AoVCoVQZD5YkBA\nwPxnBEGoVCqFQvH19SUiL5tGun79emtra0dHh5eX14qMPSsF8efn8neLsVgsmZmZwcHBlZWVAIBT\np07JZLKmpiZvb2+j0ajT6XQ6nVqt1uv1Op1Or9drNBqNRjNfVKvVRB+iRqVS6fV6KpU6Njbm6+u7\n7J6H2WzmcrkYhq10Try6ByUtcHpqaYtAINi9ezcx8TAMi4yM1Gg0K5X7gr1dqsHBQTqdbvOp6gIm\nPfztCfz1Bnz2J/jm79A0t9f/5MmT9evXj4+PQwg7OzsX7p+TgoN9xcLCwtTUVFeDWiyW169fW9/+\nxfm7uLi4ly9fQghlMtly++crwYExo9EYFRVVW1vrMJDFYhGLxSiKJicnIwjC4XCUSqV1J7MJdl8j\nPjY0NEAIDQbDtm3biouL3Rm7XRxvcff29gYHB3/69Mlmq1wuxzAsKysrJCRkw4YNfD5fKBQqFIqv\nPYb+BlXvIf4Zzhrgv0Tw1b2Flx8+fDg7O9sTG91OJdfPnDmjUChqa2uJolqtFolE7e3t7e3tKpUq\n+Qvh4eE2Lp6SAPkzoPsAfL4F1DDw/Q/g23VEy82bN2tqanp6eigUitt/usti33dXV9fly5eVSmV4\nePi1a9dQFE1JSfHz8+NyuRcvXnz69KnRaHTvjra0tDAYDM/t4DswlpGRAQB48eJFaWmpt7c3m82+\nevXq5OSk23rESk0ikQQFBbW3t7sdxyEOjMnl8ra2NuI3YDQahUJheno6i8UqKCh49+6d8zKTk5M5\nOTnEyx6xf15WVraScTvEnXMecrkcRdHw8PCdO3diGKbX6+33NxqNCQkJROoQx3Eej3fixAl3BusK\n7h9gwXGcSEPT6XQ+n28nL3P8+PH51GFRUdGOHTvIyqDbgYSTOUqlkkhDR0REoChq9WBobm6Oiooi\nDhc8fvw4NDT048ePKxd1CJlHjsRiMZ/Pp9Fo6enpQqGQ2KXUarXEY21oaIhGo/X09JCoaAfyz1LN\np6GZTGZBQQGRO1coFBs3bqypqSFdbjk8ePptYGCgurq6rq6Oy+Uqlcro6OiqqioPadnA03duZmbm\nwYMHiYmJbj/K3WMVn1dcGf8GCQFVWC1kc+EAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4510, label=\"CC1=C[C]2CCC1(S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.722087,0.105328,-0.000108009,5.75166e-08,-1.24023e-11,17341.2,-1.87273], Tmin=(100,'K'), Tmax=(1111.29,'K')), NASAPolynomial(coeffs=[17.8155,0.0386035,-1.79454e-05,3.48732e-09,-2.47646e-13,13221,-93.262], Tmin=(1111.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCs) + other(R) + group(Ss-\n",
       "CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1=C[C]2CCC1(S)S2\"), Molecule(SMILES=\"C[C]1C=C2CCC1(S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsHH = 2\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "S4(11)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACwAAAAvCAIAAAAXcr/4AAAABmJLR0QA/wD/AP+gvaeTAAACdklE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\nBwJeR5e7IkXcAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=11, label=\"S4\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.53108,0.0340639,-6.09166e-05,4.85662e-08,-1.44178e-11,15713.8,13.8696], Tmin=(100,'K'), Tmax=(936.17,'K')), NASAPolynomial(coeffs=[9.11023,0.00115277,-4.9264e-07,5.99162e-11,-1.74964e-15,14692.3,-16.3136], Tmin=(936.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"S1SSS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  14\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "C=C[C]1SC2SC1C=2C(5290)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEwAAAAwCAIAAAA0FQvGAAAABmJLR0QA/wD/AP+gvaeTAAAIlklE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\n",
      "text/plain": [
       "Species(index=5290, label=\"C=C[C]1SC2SC1C=2C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.14496,0.129101,-0.000168088,1.04587e-07,-2.48096e-11,30744.5,-3.33953], Tmin=(100,'K'), Tmax=(1048.19,'K')), NASAPolynomial(coeffs=[27.7445,0.0150401,-4.8623e-06,7.735e-10,-4.93476e-14,24478.6,-148.946], Tmin=(1048.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C[C]1SC2SC1C=2C\"), Molecule(SMILES=\"[CH2]C=C1SC2SC1C=2C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CdsCsSsH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C[C]1CC2=CCC1(S)S2(3581)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEgAAAA5CAIAAAAa8fp0AAAABmJLR0QA/wD/AP+gvaeTAAAIuklE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\nNZclfF5xcfwbwFBWvxmoxwYAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=3581, label=\"C[C]1CC2=CCC1(S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69558,0.135154,-0.00020847,1.73095e-07,-5.68231e-11,23975.9,-0.513494], Tmin=(100,'K'), Tmax=(826.81,'K')), NASAPolynomial(coeffs=[14.6254,0.0439694,-2.08637e-05,3.94302e-09,-2.69889e-13,21694.9,-73.6217], Tmin=(826.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsSsSs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C]1CC2=CCC1(S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsSs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "S4J(10)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE0AAAAdCAIAAABg5XYQAAAABmJLR0QA/wD/AP+gvaeTAAADRUlE\nQVRYhe2YTUwTURDH/wiIBohQD0WIoQlJU/FQ0mIM5YAxMdKkDeHQeDWcOPXaeEaiMZL04mE5ADGh\niQfsAWNCFk1Di4RoUvxCWgqWDzlBC2WhH3Q7HhZFaFdL2YUG/J327XvzZv7tzOzbLSAinAHOnXQA\nx8R/naeLopMOAACQ4DDPIjyPZBTlNbjajMtqaT3kh84ZJ0qV0Hei6AIiy1gaP6U6I0u4fg+F5wGg\nohYVtZJ7yI/6LKvG9zeIhuTzUJAXz8/EFhZcWPOBT0ChRt0dnC+X1oOITvkbQ2Z2trA4Dm4F2vvS\nbiyStzNOFJdC34nmB1DdxsoHab2KUlwK1S1srgijtra23t7eaDQqwc6UEXc3JeOZp6QjFArNzc0R\nEX0epHCQ+B1KbNEcS95+YYHL5TKZTEql0mazBYPBo/ja/T+NRqPRaNxTL39jmJyc1Ol009PTAHDl\nBoJvMf4Y758hFsK1dmFNS0vL8PCw2+0GoNfrzWbz6OgoHSi0BIcZJyZ64H6IqX6s+TP7E+Q2NTUZ\nDIY9+XGO/K9oooc8j2h6iOKRo/yW6djtdqVS6XQ6szeJRCIMw9TX12s0GrvdznHc7sTH5xQYoThH\nfJLCQfo0mNFcJG9/k+AoMEJT/cLI4/FkH1lGwuFwe3t7Q0OD3+/PwTyVSrEsa7FYFApFMpkkyrbE\n/qWTiJJxcncTEc/zKpVKr9czDBONRnOI0uv1qtVqq9Uai8VyMP+TQCDA8zwRkbefZl/T9trf14vo\nFGkMPM+zLGsymaqqqmw22+LiYvaRCbk6NDSUvUlWiJeYwWBobGwUrkV0rvrJ20djXTT+hL6+oNj6\ngXmfz2e1WisrKy0WC8uy+x1v0reX9O4pjXWRt49WfUTkcDi0Wq3P55NOXxr7S4yIzGZza2urcJ1F\n3oqzsbHBMIxGo9HpdAMDA7t3MzWG5eXl3FL9cPwqsXSOpFNASOaOjo7d8bE8e/cQKbEDyHC+nRpA\nmRI1N3FRIfHOGVmbxZIHmz9QWIKKWtTdRcml9FUy6JT/UJ4Dcr6vyHYozwE53z/3H8pPFhl0fnFg\nfQGpJHa2sTCGsmrpXRweGfI2u8ZwzOTH9wT5yY/vQ/JzVnT+BIzxWKYU5q0GAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=10, label=\"S4J\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.59615,0.0387419,-8.88612e-05,8.62012e-08,-2.97907e-11,23936.1,20.0053], Tmin=(100,'K'), Tmax=(916.99,'K')), NASAPolynomial(coeffs=[5.45806,0.00643882,-3.60009e-06,6.4487e-10,-3.94321e-14,24244.5,10.9897], Tmin=(916.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsSs) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) +\n",
       "gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(SJ-Ss-Ss) + radical(SJ-Ss-Ss)\"\"\"), molecule=[Molecule(SMILES=\"[S]SS[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Ss = 2\n",
      "\tgauche\n",
      "\t\tSs(RR) = 4\n",
      "\tgroup\n",
      "\t\tSs-SsSs = 2\n",
      "\t\tSs-SsH = 2\n",
      "\tother\n",
      "\t\tR = 4\n",
      "\n",
      "Uncertainty dG =  2.2360679775  kcal/mol\n",
      "==========\n",
      "C1CC2CSSCC=21(2064)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEQAAAAwCAIAAAAnwksyAAAABmJLR0QA/wD/AP+gvaeTAAAEhUlE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\nHI6GhoZMTLsPkWcx7OJfbimXAQobCX8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=2064, label=\"C1CC2CSSCC=21\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.52435,0.128288,-0.000196354,1.54522e-07,-4.76011e-11,3756.09,-5.53031], Tmin=(100,'K'), Tmax=(835.99,'K')), NASAPolynomial(coeffs=[17.7239,0.031508,-1.43016e-05,2.64277e-09,-1.78352e-13,701.449,-93.9651], Tmin=(835.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CdsSsHH) + other(R) + group(Cs-\n",
       "CdsSsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsCs) + other(R) +\n",
       "polycyclic(PolycyclicRing)\"\"\"), molecule=[Molecule(SMILES=\"C1CC2CSSCC=21\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tother\n",
      "\t\tR = 8\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.66926956301  kcal/mol\n",
      "==========\n",
      "C=C1[CH]C2(CC)SC12S(5102)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF0AAAA+CAIAAADGc4BgAAAABmJLR0QA/wD/AP+gvaeTAAAIu0lE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\n5feEXbMcF9f8D/JBSYe3YI8JAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5102, label=\"C=C1[CH]C2(CC)SC12S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.0733,0.109261,-0.000111604,5.76622e-08,-1.18811e-11,19833.6,-4.34733], Tmin=(100,'K'), Tmax=(1170.98,'K')), NASAPolynomial(coeffs=[20.8647,0.0343221,-1.56098e-05,3.01041e-09,-2.13163e-13,14695.8,-113.648], Tmin=(1170.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCs) + other(R) + group\n",
       "(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(Allyl_S)\"\"\"), molecule=[Molecule(SMILES=\"C=C1[CH]C2(CC)SC12S\"), Molecule(SMILES=\"[CH2]C1=CC2(CC)SC12S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "C[C](C)CS(28)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAAlCAIAAABqEOipAAAABmJLR0QA/wD/AP+gvaeTAAADYUlE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\nC8r/EcgJfgN2ijbQbyBO8wAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=28, label=\"C[C](C)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.7044,0.0557325,-6.62729e-05,5.7989e-08,-2.16679e-11,8184.78,21.866], Tmin=(100,'K'), Tmax=(806.35,'K')), NASAPolynomial(coeffs=[3.17256,0.0390303,-1.76809e-05,3.32773e-09,-2.29239e-13,8254.23,16.9977], Tmin=(806.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ss-CsH) + gauche(Ss(Cs(CsHH)H)) +\n",
       "other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(Cs(CsHH)H) = 1\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(RRRR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.13600093633  kcal/mol\n",
      "==========\n",
      "C[C](CS)CSC(C)(C)C(148)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIQAAAAwCAIAAABffUWTAAAABmJLR0QA/wD/AP+gvaeTAAAHV0lE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\n08EodQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=148, label=\"C[C](CS)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.09427,0.143482,-0.000179802,1.39677e-07,-4.57152e-11,-984.196,44.2939], Tmin=(100,'K'), Tmax=(765.51,'K')), NASAPolynomial(coeffs=[11.17,0.0711818,-3.22689e-05,6.08916e-09,-4.20991e-13,-2927.32,-15.5814], Tmin=(765.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-\n",
       "CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group\n",
       "(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsH) + gauche(Ss(Cs(CsHH)H)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](CS)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tSs(Cs(CsHH)H) = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 1\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsHHH = 3\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.27871926215  kcal/mol\n",
      "==========\n",
      "C=C(C)C[S](133)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEQAAAAlCAIAAAB02dgaAAAABmJLR0QA/wD/AP+gvaeTAAADWUlE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\nQjfv7/XiSCcAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=133, label=\"C=C(C)C[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.67051,0.0518868,-4.96277e-05,2.69248e-08,-6.08198e-12,18347.2,17.6572], Tmin=(100,'K'), Tmax=(1053.06,'K')), NASAPolynomial(coeffs=[8.99418,0.024068,-1.00019e-05,1.83854e-09,-1.26407e-13,16804.7,-18.0539], Tmin=(1053.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical\n",
       "(SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.12132034356  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)S[C](C(=C)C)C(C)(C)C(1751)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHcAAABFCAIAAAD/6e57AAAABmJLR0QA/wD/AP+gvaeTAAAJuUlE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\n",
      "text/plain": [
       "Species(index=1751, label=\"[CH2]C(=C)S[C](C(=C)C)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34967,0.152177,-0.000135191,6.25101e-08,-1.1663e-11,22859.2,44.6963], Tmin=(100,'K'), Tmax=(1280.17,'K')), NASAPolynomial(coeffs=[27.1809,0.0567823,-2.34166e-05,4.30245e-09,-2.95953e-13,15042.3,-110.137], Tmin=(1280.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + gauche(Cs(CsCsCsCs)) + other(R) + group(Cs-CdsCsSsH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R) + radical(Allyl_P) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)S[C](C(=C)C)C(C)(C)C\"), Molecule(SMILES=\"[CH2]C(=C)SC(=C([CH2])C)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tgauche\n",
      "\t\tSs(CsR) = 1\n",
      "\t\tCsOsCdSs = 3\n",
      "\t\tCs(CsCsCsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCs(Cs(CsCsCs)RRR) = 3\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\n",
      "Uncertainty dG =  3.78318648761  kcal/mol\n",
      "==========\n",
      "C4H9SJ(15)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADAAAAA5CAIAAAD/bz8YAAAABmJLR0QA/wD/AP+gvaeTAAABpUlE\nQVRoge2Yv0sCYRyHP+bl2/kDpYTACAPBpaHhxpaWaHdpuKVJ+hNc/TP0D2hRCFwjiMhRp4Yi8DTL\nSe/i9FJPu2swGlxeuPeFO+R9ltseHni/73svb8h1XQSJLb8D1uETVK/XS6USFxWfIF3XDcPgotrQ\nJeOICKIhgmiIIBoiiIYIoiGCaIggGiKIRuCCpNWnVquxXIobjYamadVq1XuHJKmqSgj5C2q327qu\ne9Z1u93hcNhqtTwbZFkuFAqEELg8qFQqxWKRiypwMySCaIggGiKIhgiiIYJoiCAaIZfHs7BpmrZt\np9PpoARxRGIV2BN07mB0sJwicYDDU+zlfQ16uUVsH8o1pB2YH+g3/Q4y+zi+RDgCAKksUllGH/Mu\ni2eg3WPq/T6+BvNQ2xZ6Dxi94sfGbh65c0QSvgb9s7Dw3sRkgJMrFg2/g3E7hqMzjAeMGuag5xt8\n9eAssfhG7xHxDKOPeclGb+g/YfyJMEEqi9wFSNLXIN4E7ue6oUHlcllVVcdxOLi4vBAoihKNRi3L\nYlfxGerZbDafz5NJpv21InC77BcczprRvGxfiwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=15, label=\"C4H9SJ\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.51707,0.04678,-1.85504e-05,-6.58092e-09,5.19875e-12,2541.28,19.0388], Tmin=(100,'K'), Tmax=(1047.28,'K')), NASAPolynomial(coeffs=[11.121,0.0253821,-9.79294e-06,1.7791e-09,-1.23318e-13,-308.474,-31.7399], Tmin=(1047.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  18\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "CC(CSC(C)(C)C)=C(S)C(C)(C)C(6115)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIoAAABCCAIAAAAHXtnqAAAABmJLR0QA/wD/AP+gvaeTAAAKh0lE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\npwa/CDPJbUozY8+U5r/zKMz8k5OERQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=6115, label=\"CC(CSC(C)(C)C)=C(S)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.16415,0.207228,-0.000218239,1.2655e-07,-3.01115e-11,-25452.2,52.4379], Tmin=(100,'K'), Tmax=(1008.57,'K')), NASAPolynomial(coeffs=[25.4839,0.085677,-3.74621e-05,7.05579e-09,-4.91821e-13,-31634.4,-95.6828], Tmin=(1008.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsCs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + group\n",
       "(Ss-CdH) + gauche(Ss(RR)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(CSC(C)(C)C)=C(S)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 3\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCd(CsCs) = 1\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsCsCs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsHHH = 5\n",
      "\tother\n",
      "\t\tR = 14\n",
      "\n",
      "Uncertainty dG =  4.29389100933  kcal/mol\n",
      "==========\n",
      "SC1CC[C]2CC=1CS2(4411)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF8AAAA1CAIAAACoQaCeAAAABmJLR0QA/wD/AP+gvaeTAAAIsklE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\nATclwnsaWUclAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=4411, label=\"SC1CC[C]2CC=1CS2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42044,0.128609,-0.00017916,1.2817e-07,-3.42731e-11,23878.1,0.934247], Tmin=(100,'K'), Tmax=(684.46,'K')), NASAPolynomial(coeffs=[16.1198,0.040819,-1.90182e-05,3.60395e-09,-2.48819e-13,21132.3,-79.5555], Tmin=(684.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CdsSsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Ss-CsCs) + other(R) +\n",
       "group(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"SC1CC[C]2CC=1CS2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(S)CS(188)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFcAAAA5CAIAAADMVCARAAAABmJLR0QA/wD/AP+gvaeTAAAGJklE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\n",
      "text/plain": [
       "Species(index=188, label=\"[CH2]C(C)(S)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.584744,0.0794918,-9.65671e-05,6.7142e-08,-1.92191e-11,13277.1,27.8906], Tmin=(100,'K'), Tmax=(845.1,'K')), NASAPolynomial(coeffs=[10.2871,0.0335685,-1.50556e-05,2.84016e-09,-1.9701e-13,11637.2,-17.2847], Tmin=(845.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + group(Ss-CsH) +\n",
       "gauche(Ss(Cs(CsHH)H)) + other(R) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(S)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tgauche\n",
      "\t\tSs(Cs(CsHH)H) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(CsRRR) = 2\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tSs-CsH = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.37170824513  kcal/mol\n",
      "==========\n",
      "CC=C1C=C(C)C(=S)S1(4857)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF4AAAA6CAIAAAC21Xl1AAAABmJLR0QA/wD/AP+gvaeTAAAJQ0lE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\n",
      "text/plain": [
       "Species(index=4857, label=\"CC=C1C=C(C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.21508,0.0372834,6.56601e-05,-1.10969e-07,4.4159e-11,21237.5,29.9704], Tmin=(100,'K'), Tmax=(983.5,'K')), NASAPolynomial(coeffs=[18,0.0282491,-1.08997e-05,2.16374e-09,-1.64665e-13,15071.2,-65.2913], Tmin=(983.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsC=SCs) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCd) +\n",
       "other(R) + group(Sd-Cd) + other(R) + ring(2,5-dihydrothiophene)\"\"\"), molecule=[Molecule(SMILES=\"CC=C1C=C(C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\t2,5-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "CC(=S)[CH]CC(C)=C=S(3017)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHkAAABCCAIAAAD8Je5wAAAABmJLR0QA/wD/AP+gvaeTAAAH1UlE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\nRjJ/9pQ9/AFA2sPCCkbnKAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3017, label=\"CC(=S)[CH]CC(C)=C=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.34033,0.125672,-0.000182731,1.4723e-07,-4.76369e-11,40440.1,41.2871], Tmin=(100,'K'), Tmax=(806.17,'K')), NASAPolynomial(coeffs=[13.7165,0.0448232,-2.08753e-05,3.93543e-09,-2.70095e-13,38212,-26.8717], Tmin=(806.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsSs) +\n",
       "gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdSd) + other(R) + group(Ss-CdH) + gauche(Ss(RR)) + other(R)\n",
       "+ group(Ss-CsCs) + other(R) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC(=C=S)CC=C(C)[S]\"), Molecule(SMILES=\"CC(=S)[CH]CC(C)=C=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 3\n",
      "\t\tSs(RR) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCdd-CdSd = 1\n",
      "\t\tSs-CdH = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.04138126515  kcal/mol\n",
      "==========\n",
      "C[C](CSC(C)(C)C)C(=S)C(C)(C)C(1429)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIoAAABFCAIAAAAaW+lSAAAABmJLR0QA/wD/AP+gvaeTAAAKlUlE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\n",
      "text/plain": [
       "Species(index=1429, label=\"C[C](CSC(C)(C)C)C(=S)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.86411,0.198459,-0.000200893,1.10919e-07,-2.51216e-11,-11595.8,51.7986], Tmin=(100,'K'), Tmax=(1056.51,'K')), NASAPolynomial(coeffs=[25.8506,0.0821723,-3.57939e-05,6.74089e-09,-4.70189e-13,-18086,-98.0709], Tmin=(1056.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsCs) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + group\n",
       "(Ss-CdH) + gauche(Ss(RR)) + other(R) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC(CSC(C)(C)C)=C([S])C(C)(C)C\"), Molecule(SMILES=\"C[C](CSC(C)(C)C)C(=S)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 3\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCd(CsCs) = 1\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsCsCs = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsHHH = 5\n",
      "\tother\n",
      "\t\tR = 14\n",
      "\n",
      "Uncertainty dG =  4.30116263352  kcal/mol\n",
      "==========\n",
      "CC12CC[C](C1)SC2=S(2830)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEwAAAA5CAIAAAATGloOAAAABmJLR0QA/wD/AP+gvaeTAAAIh0lE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\nrnvyD+Wr+3KZCv4vTP4HcgbTSVpxXQAAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=2830, label=\"CC12CC[C](C1)SC2=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.627812,0.0989427,-9.06881e-05,4.24351e-08,-8.02316e-12,18065.3,-1.66999], Tmin=(100,'K'), Tmax=(1258.25,'K')), NASAPolynomial(coeffs=[18.9212,0.036796,-1.66012e-05,3.18118e-09,-2.23876e-13,13145.8,-100.474], Tmin=(1258.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +\n",
       "other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCs) + other(R) + group(Sd-Cd) +\n",
       "other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC12CC[C](C1)SC2=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-CsCsHH = 3\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8939592257  kcal/mol\n",
      "==========\n",
      "C[C](C)CS[S](140)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFYAAAAnCAIAAAAaSijEAAAABmJLR0QA/wD/AP+gvaeTAAAElElE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\n",
      "text/plain": [
       "Species(index=140, label=\"C[C](C)CS[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.36484,0.0641955,-8.49968e-05,7.51964e-08,-2.75209e-11,20034.4,26.9867], Tmin=(100,'K'), Tmax=(811.8,'K')), NASAPolynomial(coeffs=[4.21228,0.0390758,-1.80915e-05,3.42497e-09,-2.36183e-13,19937.5,16.0937], Tmin=(811.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) +\n",
       "group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(SJ-Ss-Cs) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CS[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(RRRR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.35849528301  kcal/mol\n",
      "==========\n",
      "CC=C1[CH]C(C)=C(S)S1(3586)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAA6CAIAAAA4DzAJAAAABmJLR0QA/wD/AP+gvaeTAAAI1ElE\nQVR4nO2be0wTyx7HB1QQy72itjRIQSgChdjSAL4AQaFA4i0+GgohAT0Jkegfil6NlfCHnkCRmEus\nhEiKhtvecI/SqAkkVhE9HKygogSL5XlQrPIGedhTyvaxc/8oFwUplnZbqvj5h2Uz8/395ruzszOz\nWzsIIfiJGdgvdQLfPcvUwfv37+/atQsTqZWYqHxfiMXi9PT0qqoqbOTgMqOmpoZIJD5//hwrweXl\noEQicXV1raurw1BzGTn48uVLIpFYXV2NrexycbClpcXNza2iogJz5WXhYHt7+8aNG2/dumUJ8R/f\nwe7u7k2bNgkEAgvp/+AO9vX1+fr6FhUVWS7Ej+zg8PDwli1bLl++bNEoP+yaZGxsjMFgsFiskydP\nWjSQHfwRdxYUCkVcXFxUVFR+fr6lY9mQg11dXQ0NDRERESQSyd7e9JtDpVIxmUwKhVJUVGRnZ4dh\nhvNiQw4mJCTIZDIEQUZHR729vX1m4+3t7ejo+E0RBEH27dvn6elZUlJiBfuA7TjY3d29bdu2rq6u\ntWvXajSaDx8+vJ1NZ2fnypUryV/h5eU102G1Wi2bzV69enVZWdmKFSusk7mtOHjs2DEXF5eLFy+q\nVKr+/n4ymTyngFarlcvlb9++fTMbJycnMpms76disRiPx1dWVhrTW7HCJhzs7e2lUqnt7e2urq5c\nLndwcLCwsNDIugMDAzNu5uXlvXv3zt3d3aLZzsWicyUjOXXqVGZmJoTw06dPRCJRLpcvqrpardYf\n7N69+9GjR9jntyBLPx8cHh4WCARnzpwBABQXF8fHx3t6ei5KISYmpq2tDQBAo9Gam5stkqVhph0s\nLy/X6XRWjq3nypUriYmJJBJJpVLxeLysrKzFKpBIpBcvXoCldbCkpETfC6zM+Ph4cXHxuXPnAADX\nr1+PiIigUCiLFZkxjkajSaVS7LNcGP3NPDExQaVSeTyelQeR3Nzc1NRUCCGCIB4eHq9evTJBRCwW\nx8bGQggnJydxOJxGo8E4ywX5/CTp7u620B6kIRQKBYFAaG1thRBeu3aNyWSaptPT00MgEPTHFAql\npaUFsxSNYNazuK6uDo/Hm9YRTKCgoIDFYkEINRqNj4/Ps2fPTJbC4/H9/f0QwqSkpBs3bmCWohHM\nnc2IRCISidTT02PpwJOTk25ubk1NTRDCsrKymJgYc9Sio6OrqqoghLm5uVlZWdikaBxzZzNsNjs9\nPX3//v1KpdKi469QKKTT6XQ6HUVRLpebnZ1tjtrMM2QJHiZfm4qiaGpqKovF0ul0FrpuCIJ4eno+\nffoUQnj79u2IiAgzBUtLS9PS0iCEcrmcRCJhkKLRzL8mUalUYWFhlrsdBAJBVFQUhBBFUTqdfvfu\nXTMFGxsbaTSa/njdunUjIyNmChqPwVXd8PDw5s2b+Xw+5iF1Op2/v/+DBw8ghPfu3QsNDTVfc2pq\nas2aNQiCQAgjIyNramrM1zSShdbFra2tBAIB85VmeXl5WFiY/njnzp1YvYQMDAyUSqUQwuPHj1tz\nYrvQujggIKCsrCwlJaWzsxPDYTcvL4/D4QAAamtrFQoFi8XCRDkoKEi/MqFSqdZc231jZyEuLo7L\n5e7du3dkZASTePohLyEhAQDA5XI5HA5WO8kza7sZK62EMR01MzMzMjJSP8qYwNDQUHV1dUFBweHD\nhx0dHTMyMiCESqUyMjJyZmPKfMRicXx8vF4Zh8NptVqslBfGqB1WFEUPHjy4YcOG0tLSbxbWaDQd\nHR3Nzc1SqVQqlTY3NyuVSiqVSqPRgoKCNBpNbm5uYWFhUlISFh3gM729vaGhof39/QAAf3//iooK\nEzYpTMFIpxUKRVBQ0KVLl+acR1FUJpOJRKLz588zmUwymYzD4UJCQtLS0ng8nkQiGR0dnVOlra3N\nw8OjsLDQ/Os/BzwePzg4CCFks9k3b97EXH9ejP2G1dnZWSwW79ixg0QieXh4NDY2tra2trS0yGQy\nJyen0NDQkJCQQ4cOBQYG+vn5rVq1agEpCoXy+PFjBoOhVqtPnz6NRTeYRj8UMhgM/UFycjKG4gZZ\nlN8SicTBwcHHx4fFYl24cOHOnTtv3rxBUdSES/f+/Xs/Pz8Oh2NCXUOIRCL9hKaioiI6OhpD5QVY\nyvckAwMDNBrt7Nmz2Mo+efIkODjY3t4+JSXl9evX2Ip/zRK/aRodHd2+ffvRo0cxWYM3NjYyGAxv\nb2+RSDQxMcHj8dzd3cPDwx8+fGi+uCEW5+DQ0BCfzx8fH8cwg/Hx8fDw8NTUVHP2lru6uthsNpFI\n5PP5X866EAQRCoW+vr7h4eGVlZVY5DuXxTmYk5MDALh69Sq2SSiVytjY2OTkZBOmhwMDAxkZGevX\nr8/Pz1coFPOWUavVQqEwICCATqeLRCLTBm5DLM7BwcFBPp8/NjaGYQZ6pqamDhw4wGQyVSqVkVUm\nJiY4HI6Li8uJEyeGhoa+WV6n01VWVm7dupVKpQqFQqym3Dbxxl0PgiCJiYl79uz55uIHQZD8/HwC\ngcBmszs6OhYbqLq6OiwsjEwm8/n8Wb0eUcC2O7D+X/BxDmwqhSP/V/7jwlyJL87YkIMQQq1Wm5OT\no9PpDDUGRVGRSOTn5xcdHd3Q0GBOLIlEwmQyvby8Pu/gSf8Du6og8hfUaeHYO9j83+nz35GDnzHQ\nmCNHjgQHB2P4m5Cmpqbs7OzpfyRcqJ2v+3+XDhpoTH19PbbPgVk0/Rv+KYaTH+eeX9BBm/h2ax5e\nCYAzEbhvB07rrRdUrQTyP8DHDqBTg/V+wCcWOPwNAABqf52ncNR5/V9bddBQY6yDRgne14G/+kDQ\nLwAAUPvrjF/TfHFm6b/dmh8HHPD9B9jxT7DtOHBwBm23rRp9FQ547QaKPmPK2qqDMyymMeYi+w2M\nywGqBZpJIH8MnDcaU8lWf6Et+w2QwsHf3YFODT7UG9kYc3HbCt79DhS9YIUjcNkEAg4aU8lWx8GP\nf4IPTz43xiceOK5d6pzmx1Yd/H6w+XHQ5vnpoLn8dNBc/gf8nmVVQVn0DwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3586, label=\"CC=C1[CH]C(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.428865,0.0778771,-2.21975e-05,-3.98432e-08,2.43557e-11,18318.1,29.3441], Tmin=(100,'K'), Tmax=(953.32,'K')), NASAPolynomial(coeffs=[24.6875,0.0200089,-5.90929e-06,1.04946e-09,-7.87488e-14,11370.1,-101.952], Tmin=(953.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(Allyl_S)\"\"\"), molecule=[Molecule(SMILES=\"C[CH]C1=CC(C)=C(S)S1\"), Molecule(SMILES=\"CC=C1[CH]C(C)=C(S)S1\"), Molecule(SMILES=\"CC=C1C=C(C)[C](S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "[CH2]C1CC2C=C1SC=2[S](5788)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHUAAAAxCAIAAABrr3GRAAAABmJLR0QA/wD/AP+gvaeTAAAJmUlE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\nd3z5D/KNzpmeWaVUAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5788, label=\"[CH2]C1CC2C=C1SC=2[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.69632,0.0906669,-8.81342e-05,4.26251e-08,-8.03193e-12,49769.2,0.415109], Tmin=(100,'K'), Tmax=(1300.53,'K')), NASAPolynomial(coeffs=[22.0341,0.0207548,-7.49841e-06,1.28981e-09,-8.59896e-14,43857,-115.219], Tmin=(1300.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsHHH) + other(R) + group(Cds-CdsC=SCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCs) + other(R) + group\n",
       "(Sd-Cd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCdSs) + radical(Isobutyl)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1CC2=C[C]1SC2=S\"), Molecule(SMILES=\"[CH2]C1C[C]2C=C1SC2=S\"), Molecule(SMILES=\"[CH2]C1CC2C=C1SC=2[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\t\tIsobutyl = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)SC(C)(C)C(23)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE8AAAAzCAIAAABZtsJrAAAABmJLR0QA/wD/AP+gvaeTAAAG70lE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\nL+s/rH8A7F/zwUrwygkAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=23, label=\"[CH2]C(C)(C)SC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83834,0.118548,-9.75067e-05,4.2099e-08,-7.37972e-12,-1959.2,36.3515], Tmin=(100,'K'), Tmax=(1352.54,'K')), NASAPolynomial(coeffs=[22.0785,0.0478163,-1.90639e-05,3.43467e-09,-2.33111e-13,-8428.89,-86.2557], Tmin=(1352.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + int15(Ss(Cs(CsCsCs)Cs(CsCsCs))) + other(R) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)SC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tint15\n",
      "\t\tSs(Cs(CsCsCs)Cs(CsCsCs)) = 1\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCs(CsRRR) = 6\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.35410196625  kcal/mol\n",
      "==========\n",
      "C=CC1=CC(C)=C(SC[C](C)C)S1(5365)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAI0AAABDCAIAAAAu3hE2AAAABmJLR0QA/wD/AP+gvaeTAAAMBklE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\nqeMkXR9uAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5365, label=\"C=CC1=CC(C)=C(SC[C](C)C)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22976,0.151181,-0.000147038,7.45979e-08,-1.51303e-11,25351.9,46.5761], Tmin=(100,'K'), Tmax=(1191.46,'K')), NASAPolynomial(coeffs=[26.7494,0.0505341,-2.03278e-05,3.69842e-09,-2.53669e-13,18208.1,-103.307], Tmin=(1191.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) +\n",
       "group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + ring(thiophene) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C=CC1=CC(C)=C(SC[C](C)C)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 2\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.75832409459  kcal/mol\n",
      "==========\n",
      "C=C1CC[C]1CSSC(C)(C)C(1885)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHwAAAA2CAIAAACKv2rjAAAABmJLR0QA/wD/AP+gvaeTAAAJh0lE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\nTkSuQmCC\n",
      "text/plain": [
       "Species(index=1885, label=\"C=C1CC[C]1CSSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[8.1848,0.0616996,5.79157e-05,-8.83468e-08,2.13398e-11,15396.9,-1.70438], Tmin=(100,'K'), Tmax=(1803.36,'K')), NASAPolynomial(coeffs=[105.731,0.0320129,-7.26667e-05,1.73289e-08,-1.26764e-12,-50140.5,-613.99], Tmin=(1803.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-\n",
       "CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsCs) + other(R) + ring(methylenecyclobutane) +\n",
       "radical(Allyl_T)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CC[C]1CSSC(C)(C)C\"), Molecule(SMILES=\"[CH2]C1CCC=1CSSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_T = 1\n",
      "\tring\n",
      "\t\tmethylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsHHH = 3\n",
      "\t\tSs-SsCs = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\n",
      "Uncertainty dG =  3.53553390593  kcal/mol\n",
      "==========\n",
      "C[C](C)CSC1=CCC(S)=C(C)C1(3724)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJkAAAA4CAIAAABhfs2mAAAABmJLR0QA/wD/AP+gvaeTAAALhklE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\nrkJggg==\n",
      "text/plain": [
       "Species(index=3724, label=\"C[C](C)CSC1=CCC(S)=C(C)C1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45446,0.150203,-0.000148723,8.60297e-08,-2.12371e-11,21938.9,48.1607], Tmin=(100,'K'), Tmax=(955.2,'K')), NASAPolynomial(coeffs=[14.8336,0.0778052,-3.50302e-05,6.67762e-09,-4.68112e-13,18636.2,-34.4514], Tmin=(955.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs\n",
       "-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) +\n",
       "other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdH) +\n",
       "other(R) + ring(1,4-Cyclohexadiene) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSC1=CCC(S)=C(C)C1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\t1,4-Cyclohexadiene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsSs = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.73329613077  kcal/mol\n",
      "==========\n",
      "C=C(C[S])CSC(C)(C)C(763)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAH4AAAAwCAIAAABYE1nDAAAABmJLR0QA/wD/AP+gvaeTAAAHoklE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\nI1VVVXRHQQPJP2/Sxu/I8mZm5wQpRAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=763, label=\"C=C(C[S])CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85057,0.157259,-0.00020727,1.48839e-07,-4.27787e-11,8861.37,38.29], Tmin=(100,'K'), Tmax=(851.31,'K')), NASAPolynomial(coeffs=[19.4713,0.0523764,-2.24689e-05,4.12085e-09,-2.80158e-13,5060.79,-65.807], Tmin=(851.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical(SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C[S])CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cs = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.2403703492  kcal/mol\n",
      "==========\n",
      "CC1CC2(S)[CH]CC=1S2(4122)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFQAAABACAIAAAALTscbAAAABmJLR0QA/wD/AP+gvaeTAAAIqElE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\nAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4122, label=\"CC1CC2(S)[CH]CC=1S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.62466,0.132026,-0.000191222,1.48437e-07,-4.60691e-11,24322.2,-0.545025], Tmin=(100,'K'), Tmax=(789.34,'K')), NASAPolynomial(coeffs=[16.1472,0.0419561,-2.00384e-05,3.83958e-09,-2.66733e-13,21516.9,-82.0776], Tmin=(789.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(Cs_S)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC2(S)[CH]CC=1S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsSsSs = 1\n",
      "\t\tSs-CsH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "CC(C)(C)S[S](80)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEQAAAAqCAIAAACFj2rPAAAABmJLR0QA/wD/AP+gvaeTAAAEvElE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\ndJSfn++N8JzMPIm/AUV6j5bd4SoEAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=80, label=\"CC(C)(C)S[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.812526,0.0659197,-5.71547e-05,2.63457e-08,-4.92612e-12,-5644.8,22.7027], Tmin=(100,'K'), Tmax=(1275.33,'K')), NASAPolynomial(coeffs=[13.5079,0.0261013,-1.03218e-05,1.86433e-09,-1.27101e-13,-8882.97,-41.633], Tmin=(1275.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary + radical(SJ-Ss-Cs)\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)S[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  28\n",
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\n",
      "Uncertainty dG =  2.51246890528  kcal/mol\n",
      "==========\n",
      "C[C]1SC2SC1CC=2C(3178)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF4AAAAxCAIAAADcEom2AAAABmJLR0QA/wD/AP+gvaeTAAAIJElE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\n",
      "text/plain": [
       "Species(index=3178, label=\"C[C]1SC2SC1CC=2C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.48966,0.127157,-0.000172082,1.2271e-07,-3.48505e-11,21974.4,-1.15889], Tmin=(100,'K'), Tmax=(861.63,'K')), NASAPolynomial(coeffs=[17.5914,0.0385799,-1.78865e-05,3.41014e-09,-2.37477e-13,18686.1,-90.3731], Tmin=(861.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsH) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-\n",
       "CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"C[C]1SC2SC1CC=2C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsSsH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.86138078556  kcal/mol\n",
      "==========\n",
      "C[C](C)CSS(192)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFwAAAAnCAIAAAANaLgNAAAABmJLR0QA/wD/AP+gvaeTAAAEqUlE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\nxT4AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=192, label=\"C[C](C)CSS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.925658,0.0750036,-0.000104474,9.27239e-08,-3.3559e-11,10291,27.8455], Tmin=(100,'K'), Tmax=(816.07,'K')), NASAPolynomial(coeffs=[4.98038,0.0419992,-1.96751e-05,3.73395e-09,-2.5746e-13,10066.4,11.7867], Tmin=(816.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R) +\n",
       "group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C[C](C)CSS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(RRRR) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.34520787991  kcal/mol\n",
      "==========\n",
      "[S]S(64)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAC8AAAARCAIAAADCNWImAAAABmJLR0QA/wD/AP+gvaeTAAABQklE\nQVRIie2Vv0sCURzAP5dmwSlIDdFFXBAI0RhNDbX0BzQF7kr7/QHlfv+AOrTl2BxRaNDe0FAQmthr\n6wf6SjDrtTR0dtp7kw5+tvvC+9xn+L47SynFyDAx7IAA45r+RANPlRyb++GTjqR6ykuVbpvEAosb\nzKbMXqVhiIYeDOHmGHuOtT2i0zQfaFwa12gYtGuaDVZ3icQAki5J1yxFz6C9N3GH2hntZ+OI/wxS\nymKxKIQArMD3ppILsfzszRv1Mk+3fHaYSbG8TSwBWJY1uCGbzebz+QGGUqmUTqc9z/N9H/Wb8oHq\n4e+kI9Xdibo67J3rEzRIKQuFghBCKWV+wydtlrZoPRof7GOwbTuTyTiOg8HeXB/xWuery8c79Qvi\njnGEhkH7Ts2vc39OSxCZIumysmNco2EIbvGwGa0/w7imP9/+aADFX7BXGgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=64, label=\"[S]S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.7894,0.00325642,2.28866e-06,-5.83064e-09,2.64366e-12,11412.4,8.02162], Tmin=(100,'K'), Tmax=(934.13,'K')), NASAPolynomial(coeffs=[5.03974,0.00139917,-3.44059e-07,5.55926e-11,-4.1379e-15,11026.3,1.25803], Tmin=(934.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"[S]S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  29\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "[CH2]SC(=C)CSC(C)(C)C(792)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIkAAAAwCAIAAACqg84jAAAABmJLR0QA/wD/AP+gvaeTAAAIX0lE\nQVR4nO2ca0wTaxrHX6iUI1CoVChQKsPdFaXGuqxAosdQo7B+cCFFcpQEbOwXszHqh/pJoicmk81q\niDExo+W2Zk0KLiimCNYVo4DGqHBOLJcCldNSLkkRhFp7Y979MCc9XS4ynelNwu/T9J3ned5n8p/n\nvcwMBEEIwQYBSbC/E9hgVTa0ocXg4ODBgwe9FHxDG1pkZGRotdre3l5vBN/QhhbBwcEVFRW1tbXe\nCB60sRagydjY2J49e8bHx8PCwjwbeaNu6IIgyN69e1taWjwe2R91YzMBrQrMaoHjK2DxAD8fcDJ8\nnYNHUSgUGIY9e/bMs2H9oc2vd0E4F/DzwaYfwPw40HeDXT/5OgePYrPZ+Hx+V1dXenq6B8P6Y0yb\n1wPkR8AMB8EMwE763oUBADCZzBMnTtTV1Xk2rD/qpq8eRHAB7y9gc7Svu/YaarVaJBLpdLqQkBBP\nxfRH3ewQA4iDX+pBNwoGmoFtwQ85eJqsrCwEQR4/fuzBmL6rG71ez2Kx2Gz2H032L0DXDUwTQFDh\nmxy8ilwuf/To0cOHDz0V0Ot143A4mpqaDh06JBQKcRz/v3Mh4QD5ESxMeDsH31BWVvby5cuJCY9d\njhe10Wq1Fy9eRBDk9u3bUqlUp9NFR0cDAMCHe2DuN4A7gN0MfnsBIhIAAHa7XaPReC8ZHxAREVFc\nXNzQ0EAnyPj4+JUrV65fvw4AANCFJT9XbHGiVCoFAgGTyUxNTa2rq3O2m83mhoYGkUiEIEhVVZVG\no1nqadTA3lr44mfY/Q+oVkDLHIRQrVbHxcV1dHSs1t13QU9PT0pKCo7j7jrabLbm5uaioiIOh3Pm\nzJn+/n4IIUVt+vr6YmJiWlpaFhYWRkZGKioqIIQ4jkul0piYGLFYrFKpFhcX3cqvq6srMTERRVEK\n1/ZtrFZrdXX1pUuXPBt2RbKysjo7O8nbv3//XiqVcjgcsVjc2tpqtVqdpyhqIxaLb926tby9urp6\ncnKSfGZLMBgM+/btO378uMlkohzElf7+/vPnz8fGxubl5fF4vLNnz9rtdo9EXo1r166dPHlyTbOZ\nmZnq6mqhUJicnIyi6Pj4+HIbitogCKLT6Ugn7AYWi+X06dPZ2dmjo6OUgxiNRhRFd+zYkZaWhqLo\nxMQEhHB+fr64uDgvL4/46SWMRiObzf706dOKZ3EcV6lUYrE4MjJyzdFlqTbLWdEtNDTUYrHQuYZv\ng2FYfHz8kydP3PJyXnl0dLRUKn379u1yAxRFExMTX7165blklyIWi2/evLmkcXp6GkXRzMzMXbt2\nYRi2mniuUK8bvV7vTsJu093dTUw/ZIynpqZQFM3IyMjPz8cwbG5u7hvGSqWSy+XeuXPHQ5kupb29\nPTs7mzh2OByNjY1Hjx5d7Xb5BmS1IWooPj6emGbEYjGGYdTTJ4fBYMjNzS0rK/vy5cuKBna7vbGx\nUSQScblcmUymVqtJRtZoNFlZWVKp1HXu9RSLi4tJSUmtra0ymYzH4xG3y+fPn92N40bd4Dj+/Plz\nFosFIezr6+NyuQ8ePCDWaZWVlZSuYm2sVqtUKt29e7dWq3VtHx0dlclkiYmJIpGosbGRwgC7sLBQ\nUlKSn59PZ/GynMXFxba2ttjYWAaDcerUqe7ubsqh3BvTOjo6RCIRcezc36SlpdXX11POgAwYhiUk\nJDx9+tS5eUpJSUFRlOa4Skw/fD7/9evX9JMcGxurqqri8/k5OTlXr15ls9mrlTtJVt1aLkepVKal\npX38+JFOf5Tp7OxksVhRUVGFhYX379/34FjU1tYWFxdXU1NDzd1kMmEYJhQK+Xy+6177yJEjDQ0N\ndBIjq82NGze2bdv24cMHOp1RQ6VSEQeFhYWXL1/2RhfDw8PE9GOz2ch7vXv3zrltVKlUDofD9WxT\nU9P+/fvpZEVWG9dV9devX4lGtVpNfvqlhtls3rx5M3HZQqGwp6fHSx0R08/v94F1AQ40w55/whc/\nw95aaBxytXRunohx1WAwrBjQarXGxsYODAxQTsmNMW05UVFRbDabToQ16evr27lzJ4QQx3EWizUz\nM+O9vnAc//2pwS//giMd0GqCiw44OwZ//TdhQGyetmzZUl5eTuah1IULF2QyGeV8aGkjl8vlcjmd\nCGuiUChKSkoghAaDISYmxqt9/cHLq9CxdD4zm80CgQDDsNnZWZJhBgcH4+Li3BonXdlE54G2RCKh\n406GoaGhzMxM1wNfEJEAPv53yVtzJpPZ29sbFBREPkxmZmZqaqpSqTx27BiFLAL9+zSnJIODg77T\nZqW35gwGwy1hCCQSSU1NDbUsAl0bpyQ+rRtmOEj/K9h3HuT8HTAjwMB/KEcqLS3t6urS6/UUfANa\nGwihRqPZvn07AGBoaIg48Cm035qHh4eXlpZSexka0NpMTk6GhYVFRUUBH9fNSm/NKSORSGpra5d+\nK0ECWmsBb+PUw2KxTE5OpqSk+Kjj+D+DsWdgwQAYoYCdBP70NzrBcnJyIiMjOzs7CwoK3HIMaG2c\nk83IyAiCIJs2+SpbTjrgePLr2crKypqaGne1CegxzT8LaC9QXl6uVCqNRqNbXoGuDTH/+3QB7QWi\no6OLioru3bvnllega7M+6gYAIJFI5HK5Wy6Bq43FYpmamkpOTgb+WkB7lIKCArPZ/ObNG/IugavN\n8PAwgiAMBgOsi7oJCgqqqKhw6xlB4GrjrJXp6emQkBAOh+PvjOhSWVmpUChMJhNJ+4DWZt1MNgQ8\nHi83N7e9vZ2kfeDub4aHhw8cOAC+/0WaK3fv3g0NDSVpHLjanDt3LikpCayjugEAbN26lbxx4I5p\nAoGA+EOq9aSNWwSuNk4OHz6cm5vr7yz8wMb/5Qhc/gefastuHpDvawAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=792, label=\"[CH2]SC(=C)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14399,0.164239,-0.000224818,1.65475e-07,-4.84599e-11,12915.1,40.2826], Tmin=(100,'K'), Tmax=(837.64,'K')), NASAPolynomial(coeffs=[20.5794,0.0509526,-2.19521e-05,4.01761e-09,-2.72115e-13,8940.74,-69.9663], Tmin=(837.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "SsHHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R) + radical(CsJ-SsHH)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]SC(=C)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-SsHH = 1\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tSs(CsR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.2596012026  kcal/mol\n",
      "==========\n",
      "C=CC1=C[C](CC[C](C)C)C(=S)S1(5744)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAI0AAABMCAIAAADfiKPjAAAABmJLR0QA/wD/AP+gvaeTAAAMIUlE\nQVR4nO2ce0xTZx/HH9gUxrW02NpWKEhoFUTKAAXLHGFFMq1cZsjmO7uxjDRuuCYuS8jckpMl/rE/\njCtzc9Zt2VqvG1soJYy5BgcoYKaIvBOEyYC2XCodIL2JPbTn/ePsrZVLaXtOKZR+/urpec7v+bbf\n8/yeW3sCEAQBflY8gd4W4McpfMSnzz77jMFgdHd3e1uIp/ARn9Ds7cM5PMCHP5sv4SPtyefx+7Q6\neNbbAjBjNoABBZgaALOPQDgdxHAAieltTfiz+n3qrQGhFJB+GDwbDHTDQN3q92lFolOD5FfBM+sB\nAIDAAASGtwV5hNXfP4XRwGAjeDTpbR2eZfWPy81GoGwCE33AYgZEJkjIB+vDva0Jf1a/TzZgI1C1\nAsMoSC3zthT8Wf15z8a6UBCXC/Sj3tbhEVa/T3cvgodKYJ0FsAkoW0AYzduCPMLqz3sT94H6OtCP\ngGeCAIEBEgpAUKRerw8P96leavX7tBDl5eVsNvvIkSPeFoIfiC8yMDBAo9FkMpm3heCGb7YnAMCt\nW7f27t0rl8uzsrK8rQUHVv84YhEyMjK+++67kpKS/v5+b2vBAZ9tTyhisbiqqur69etEItHbWjDh\n4z4BAD744IM//vhDoVAEBQVhjeW9tXnf9wlBED6fD8PwpUuXAgOx5fn/ngOhFBDDebI2n/IfnGQu\ngc/2TzYCAgK++eab0dHRY8eOYY2lU4O4XLA+FAQ+AwiMZTMJrAWfAADBwcEymUwmk33xxReYAnlv\nbd73856NwcHBnJycL7/8sri42MlLzGbz+Pi4RqPZvn37+vXrvbg2v4Z8AvMmVY8ePdJqtaOjo1qt\n9sGDBxqNZnx8HH2h1Wo1Go3FYqHRaBs2bKirq4uMjHwSaNnX5teWTwCA6urqgwcPJiQkjI2Nzc7O\nUigUKpVKJpOpVCqFQqFQKDQazXb43HPPLRrIYgbtJ0AO5j7POVb/vruL7Nixg0Ag1NbW0mi0iIgI\n1y6+exFs4oAIOrCYgbptOdfm15xPbW1tubm5W7ZsgWH4zp07bDbbhYupmWDo6pO1+a0lHpM5lzXn\nU3t7e3Z2NgDg6tWrJ0+evHLligsXkxIBKdFTyhyyJsbl9rS1te3atQsAcO3aNdQwt1GpVBqNBidd\nS7C2fDIYDH19fc8//zwAoK2tDaNPn3/+uUgkwknaUnhvS8UL/P777xwOB0EQGIbDw8OnpqawROvv\n7yeRSEajESd1jlhb7cmW9Lq6uhgMBoFAwBItISEhOzv74sWLOKlzxNryyTaIsBmGkffee6+qqgrx\n/Bx0DfmEIEh7ezuHwwF2hmEkPz/fYrE0NzdjD+WYNeRTX18fgUAgk8kAv/YUEBBw5MiRU6dOYQ/l\nmDXkk82b4eFhk8mUmIjPTKisrKylpWVwcBCXaIvxr09fffWVTqfzaE1ex5br2tvbs7KyAgICcAkb\nEhLC5/PPnDmDS7TF+Nen1tbWjIyMzs5Oj1bmXWztCa/OyUZFRcW3335rNBpxjDkX2whdKpUSCAQI\ngiwWyzJMCJaZiYkJAoGAfrSdO3c2NTXhG3///v1nz57FN6Y9T81ze3t7U1NT9+/f/88//3iuSq9Q\nX1/P5XIRBDEajSEhIbhPTn/77bfk5GSr1YpvWBtPjSNYLNaNGzfi4+PT0tJaW1s914jHxsY8F3xB\n2tvb0aTX0dGRlJQUEhKCV2Sr1WowGPLz8wMDA5uamvAKO5cF3fv555+jo6M9kQNv3br15ptvrlu3\n7p133nn8+DG+wR2Ql5fX0NCAIMinn34qFArxCmsymUpKSo4dO4YgyOnTp0tKSvCKPIdF1/eGhoay\nsrK4XK5Go8FejdFoFIvFaWlpW7duFYvFIyMjBw8eTEpK+vPPP7EHXxL71byioqJLly7hElatVm/f\nvr2iomJ2dhZBkI6OjsDAwLy8vE8++UShUOh0OlxqQXG0DjszMyMUCmNiYq5du+Z2BUNDQ0KhMCoq\nisfjKRQK+wYqkUjIZPK5c+fcDu4kHR0d27ZtQxDEarVGR0crlUrsMXt6ejZv3iwSidDDhoYGMpl8\n9uzZ6urqo0ePZmVlBQcHs9nsioqK8+fPDw4OYqxu6fVymUy2YcOG+TnQcdayWq0KhYLH45FIpMrK\nyvv37y9YrLu7Ozk5mc/nGwwGl3S7xKlTpwQCAYIgKpWKTqdjD9jU1ESlUn/66Sf0UCqV0un0Gzdu\n2JeZnZ29e/euWCzm8/nx8fERERFcLheCILlc/vDhQ1drdGpfQ6lU7tq166WXXhobG0Pf0Wg0BALh\njTfemF/YYDCIRCIWi5WcnCwWi5ds/nq9/vXXX9+yZUtXV5er6p2hp6eHTCaXlpZarVar1Yr91r5w\n4QKdTm9ra0MPIQhiMpn9/f2OrxoZGZHL5ZWVlRwOJyQkJCkpSSAQSCSSgYEBZyp1dv8JhmEIgqhU\nqkKhQBBkamoqMzPz448/ti8zMDAgFAqJRGJpaalCoXBpkCqRSEgkki2NYMdisdTV1eXn51MolNLS\n0rS0NA6H09nZiTEsBEGJiYloejCbzW+99RaHw3F1GjM5OVlfX//RRx/l5uaGhoayWKyysrKvv/76\n5s2bi13i2j6hQqGg0WhzcqDVapXL5VwuNzo6urKycsk7azF6enq2bdt24MABjNt3Wq0WvaW4XK5c\nLrdJlcvlsbGxfD7fvZERDMNvv/12RkYGmlSmp6fz8/MLCwsxTsVgGL5582ZVVdVrr70WFhaGDkrn\n4/J+rlqtfuGFF/Ly8kZHR/V6vUgkYjKZKSkpYrFYr9djUYwgiMlkKi8vZzKZ7t34d+7c4fP5UVFR\nAoFgwQgGgwGCIDKZLBKJYBh2PrJOpysoKODxeGg/Ojw8bD/SwwsIgt5///0FT7mz7/748eOjR4+G\nh4dHRUXt2bPH/p7FBYlEQiQSnc+BMAxLJJL09PS4uDiRSLRkL93X11dQUJCamurkOFaj0WRmZr77\n7ruoK3NGetgZGxtDldy+fTshIWHBMu7/PmLz5s1isdjtyx1z7969lJSU4uLiyclJB8XQFEej0eak\nOGeQy+VxcXGlpaUqlcqxEntX5oz0cKGlpYXNZqOv4+PjF5xTuu9TTEyM40+IEZPJJBAIYmNjbSMr\ne7q6uvh8PpFIFAqFvb297lVhNBohCCISiRAELTjNaG5uptFo1dXV6OGFCxdoNNqCerBgsVg2btz4\n999/IwgiFAqPHz8+v4ybPpnN5qCgIHyz84JIJBL7VXwYhn/88UcOhxMfHy8Siaanp7FX8ddff738\n8sssFuvKlSv279fW1lIolF9//RU9hCAoLi6uu7sbe43zKS8vP3nyJIIgjY2NmZmZ8wu46dPg4CCD\nwcCizHk6OzuZTOYrr7xy4sQJFovF4XAuX75sNpvxrQVNgzwez7ZaUVFRgQ5GYBguLy9PT0+3TR9x\np66u7sUXX0TrIpFIarV6TgE3fWpubt69ezdGcc6j0+l2797N5XJv377tuVpMJpMtDc7MzKBvGo3G\noqKiffv2eXTFZGZmhkAgaLVaBEEOHTp0+vTpOQXc9EkqlR46dAiruhVJf38/j8dLTEz85ZdfHjx4\nsGPHjsOHDy9Dhj9w4MD333+PIEh1dXVBQcGcs276dPz4cXQx31e5fPnypk2biETihx9+6LndP3uk\nUim6LaLX6yMjI+d0vW76JBAIzpw5g4O6Fcz09LRUKl226iYmJiIiItDVjX379v3www/2Z938XZhK\npYqNjcV3x3KlERERwefzl606IpGYkZHR2NgIACgqKqqtrbU/66ZPSqWSwfDNJ+Z6EZs9hYWFDQ0N\nZrP5yTn3GmloaCj21Tw/cxgaGiKTyeiYJTs7G92aQHGnPU1MTAQFBYWFheF1H/lBYTAY6H4jmJf6\n3PFJqVT6fOfkLWz2FBcX19TUIP//J4g7PqlUKn/n5CGKiopqamoAACwWKzw83PYLZTd98rcnD8Fm\nsy0Wy71798DTqc/v04qjsLBQJpMB7D75+yePYrNn586d4+Pj6D92/O1pxZGTk5OWlgYACAwM3Lt3\nb319PXDv+UYbN27s7OykUqn4a/TzNL29vVNTU9nZ2S77NDMzExUVZTQasT4b0o8ruPxdq9VqOp3u\nN2mZcfnrtlqtBQUFnpDixwFr7vl7q5T/AdNUxip26EcrAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5744, label=\"C=CC1=C[C](CC[C](C)C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9795,0.135723,-0.000107291,3.49851e-08,-1.80745e-12,39270.3,48.5685], Tmin=(100,'K'), Tmax=(1056.01,'K')), NASAPolynomial(coeffs=[28.6776,0.0439093,-1.67882e-05,3.04762e-09,-2.11888e-13,31017.6,-113.302], Tmin=(1056.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-CsHHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) +\n",
       "group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) + other(R) + group(Ss-CdH) +\n",
       "other(R) + ring(thiophene) + radical(SJ-Cd) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C=CC1=CC(CC[C](C)C)=C([S])S1\"), Molecule(SMILES=\"C=CC1=C[C](CC[C](C)C)C(=S)S1\"), Molecule(SMILES=\"C=C[C]1C=C(CC[C](C)C)C(=S)S1\"), Molecule(SMILES=\"[CH2]C=C1C=C(CC[C](C)C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 2\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  3.76662979333  kcal/mol\n",
      "==========\n",
      "CC1CC(=S)CCC=1[S](3711)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGUAAAA5CAIAAACgUnIUAAAABmJLR0QA/wD/AP+gvaeTAAAI5UlE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\n9tX5AAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=3711, label=\"CC1CC(=S)CCC=1[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.671416,0.0579229,5.44114e-06,-3.92284e-08,1.59417e-11,24849.9,28.4958], Tmin=(100,'K'), Tmax=(1097.97,'K')), NASAPolynomial(coeffs=[14.6168,0.0412629,-1.84448e-05,3.59734e-09,-2.5832e-13,19729.5,-49.4581], Tmin=(1097.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(C=S-CsCs) + other(R) + group(Ss-CdH) + other(R) + group\n",
       "(Sd-Cd) + other(R) + ring(Cyclohexane) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC(=S)CCC=1[S]\"), Molecule(SMILES=\"C[C]1CC(=S)CCC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tC=S-CsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "[CH2]C1(C)CC(=C)SC1=S(2699)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGQAAABCCAIAAAAudeQoAAAABmJLR0QA/wD/AP+gvaeTAAAJBElE\nQVR4nO2cW0xTaxbHV2lpgVJa5LLplB5AmsNdBxAvoDDBkjEEXjSgjCIgCQEe+kA0JMSARg0wRkJM\nFAsICGESSSbTECEQ40Twhgo5OlQYLhZFAcFixdL7Zc/DPsPhbqFfWzD+nrr3/vZ/Lf57f6vfpYGE\n4zj8xDTsbJ3AduKnWRvgp1kbgIJGRjsPkvsgk4BeBQwOcGPA7Vc0ylsJRGb9919AxyAyFygO8O0j\nfHjy06y1+fYBQo4DmQoAwPIBlg8a2S0Goprl/CcYewCqL2jUtiokNOMsrQLeP4TZITBoYcev4J8A\nVAYC2S0GIrMW0Clg/AnMT8LuTAD48uXLjh07UOrbFNRDB3s6+P4F5JPEUVRU1IsXLxCHsB3kCxcu\nIJAR/wOoLkB1Br0axh8DjoPXnwHAx8fn5MmTTCYzMjISQZTFaOdhpA1G2uHdv0H2Fuzp4OSGOMQK\nEHXD2RH48BjkE0CmAcsH/P8KNCZxZWho6NixYxEREUKh0NHREUEsgv80AR0Dbswfg5WwvyETXwvc\nMnz8+DE7O1sul+M4LpfLU1NTw8PDJRIJsgCPruB6DTI107DUdMfd3Z1Op+/Zs+fNmzfOzs53797N\nzc2Njo7u6OhAE8AmgxWLPoqmpiYMw1paWojD7u5uDodTWFhoMBjMldbM48P38GfX8Mel+MA/cc03\ncwVNwLJm4Tg+MDAQHBwsEAi0Wi2O4zMzM/Hx8YmJibOzsxuVUqvVz549W35WO4+PduKv6lEk+x0s\nvuoQFBTU09MzOTl5+PDhqakpDw+Pzs7OsLCw8PBwE0cVAwMD5eXlCQkJGIY1Nzcvv7x0sGJZrPBA\ncBw3Go2VlZUcDufBgwfEGZFIhGFYdXX1qu1VKlVra2tOTs7OnTu5XK5AILh//75CofijRX8zLnuH\nG3S4VoG/vY//Vm/5P8Ly3XAxXV1dXC63rKyMOBwaGgoNDU1PT19w4d27d5WVlXw+38XFhc/nl5WV\nicXi1bWkw/hvdXj3JfzJ3/E3d3H1Vyvkj3q68z1mZmbS0tJcXFwaGhqYTObXr1+zsrI4HA6ZTL53\n755MJktKSkpOTo6Pj3dz29ggc2pqis1mWyjt37HCA1mGTqcrLCwMCAgQi8VXr15lMBg8Hk8gEHR2\ndqrV6s1pGo3GxMTEuro6tKkuwwZmETQ2NnI4nOzs7DNnziARHBwcxDDs/fv3SNRWxWZr8Onp6e3t\n7WQy2cvLC4lgYGDg2bNns7KycIsVFltuWOzatQvDMBqNhkqwoKDAYDDcvHkTleAybLy7o1arHRwc\nUKnZ2dnV19dfunRpZGQEleYSfUuImg5aswDAz8+vuLg4IyPDYDAglCX40cwCgLy8PCaTWVFRgVYW\nfkizSCRSbW1tRUVFf38/WuUf0CwA4HA4paWlGRkZOp0OoaxZZhkMBjNLg1qtRrl8uojMzEw/P7/S\n0lKEmmaZFRYWFhYWZo6Chd4sglu3bgmFwt7eXlSCZpkVERERERFhjoJFzfLw8KioqMjIyFCr1UgE\nrT2RXsbevXtv3LgRFRVluRCenp5ardbNzY3JZNrZ2Tk7O9vb2zs6Ojo4ONBoNCcnJwqFwmAwSCQS\ni8UCABaLRSKRGAwGhUJxcnKi0Wh0Ov3AgQOA7LcOm0WlUlnuzQKA2tpaDofT3Nzs4OAwNzdnNBrl\ncrler1cqlRqNRqPRKJVKvV4vl8uNRqNMJgOAsbExHMeJZgqFQqvV0mi01tZWOzs7m02kCXg83vDw\nsIXEX758iWHYyMgIKsElbxaJtLxXrjyzQHt7e1FR0eDgIJfLPX/+fGZm5iaevOVqllQqTUlJqamp\n4fF4AFBeXi6RSBb6mouLC5lMJnoZlUql0+mrXrK3t+dyuQuam+yGr1+/zszMrK6u5vP509PTly9f\n3lJmGQyGtLS048ePJycnE2eio6NdXV2NRuPc3BwAEF1yYmJCo9FotVqFQrHsEtFPyWTy8+fPXV1d\nf9dd/JrBirXAlWcIUlJSqqqqzH+xnZ2dv31Dv4t18eLFhIQEvV6PVnaTZvn6+o6Pj5sfnkKhEFtk\nCGlvb+dyudPT02hl8ZVmrWTV22g02qpLwM3NzT09PTMzM6bE1ul0FAplE0mvg0QiwTBsle1FFCyv\nWfiKAr+qg2w2+/Pnz97e3svOd3V11dfXSySSiYkJDoezcymBgYF0On2hMfKCpVKpjh49WlRUtH//\nfoSyCyz5slvn25Bwjc1mFxcX5+bmpqam8vn8nJyctXRnZ2ffrkAqlfr5+fn/Hw8Pj7y8PKKsIiE3\nN1epVDY2NqISXM7i1wzWrVlGo/Hhw4cMBgPH8VevXmEYJhKJ5HL56OgosfL9XZRKZX9/v0gkunbt\nWn5+/r59+0gkUkhISFlZmfkVsK6uLiQkZH5+3kydddhYge/s7OTz+cTntra23bt3U6lUHo/X0NCw\nidhVVVXZ2dlisbiwsJDNZkdGRlZWVm6uMPf19Xl6eg4NDW3iXtPZwAi+ra2Nx+MRswEknDhxorGx\nkfhsMBgePXqUk5PDYrH4fP6dO3dMf0eI3i0SiVAlthammnX9+vVffvllzc30TcFms1f2PpVK1dLS\nkpSU5Obmlp6e3trauv5wyWAwJCUlFRQUIExsLUw1a3GZU6lU5gceHh729fVdp8Hs7KxQKIyJifH2\n9hYIBH19fas2u3LlSmxsrE6nMz+l72KziXRNTc3p06dNaTk4OFhSUuLv7x8cHFxSUrK4DnR0dHC5\n3E+fPlkqy6XYzKxTp07dvn17Q7f09vYKBAJPT8+YmBihUCgWi728vJ4+fWqhDFdiM7O8vb1HR0c3\nceP8/HxTU9ORI0eoVOq5c+eQJ7YOtlkpHRsbi4uLGx8fN0dEKpW6u7ujSskUbLMV1tXVdejQITNF\nrOwU2NCs2NhYm4Q2B5uZFRcXZ5PQ5mADs8bHx5VKZUBAgPVDm4kNzOru7o6NjV1r8WcrYwOztmkf\nBFuZtR2rO1jfrMnJSZlMFhoaauW4SLC2Wd3d3QcPHtyOBQusb9b2LVjw06wNYdW54fT0dFBQkFQq\ntbPblv8Dx6pJKxSK/Pz8beoU2Pz3WduL/wG6T/lA+CBgVgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=2699, label=\"[CH2]C1(C)CC(=C)SC1=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0543821,0.0694335,-3.93419e-06,-5.08128e-08,2.58135e-11,33910.2,28.0327], Tmin=(100,'K'), Tmax=(977.1,'K')), NASAPolynomial(coeffs=[21.8259,0.026458,-9.49324e-06,1.78636e-09,-1.32005e-13,27410,-88.4027], Tmin=(977.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cds-CdsCsSs) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCd) + other(R) + group(Sd-Cd) +\n",
       "other(R) + ring(thiolane) + radical(Neopentyl)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1(C)CC(=C)SC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tNeopentyl = 1\n",
      "\tring\n",
      "\t\tthiolane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "C=C(C)[CH]SC(C)(C)C(135)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAAuCAIAAABcXVtOAAAABmJLR0QA/wD/AP+gvaeTAAAG4UlE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\nAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=135, label=\"C=C(C)[CH]SC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64804,0.115956,-0.000102408,4.77346e-08,-8.9872e-12,1926.31,35.5015], Tmin=(100,'K'), Tmax=(1271.15,'K')), NASAPolynomial(coeffs=[21.2656,0.0438535,-1.73252e-05,3.11279e-09,-2.11447e-13,-3899.11,-80.5416], Tmin=(1271.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs\n",
       "-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + radical(CsJ-CdSsH)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[CH]SC(C)(C)C\"), Molecule(SMILES=\"[CH2]C(C)=CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CdSsH = 1\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.04138126515  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(S)CSC(C)(C)C(147)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGwAAAA8CAIAAAAMishtAAAABmJLR0QA/wD/AP+gvaeTAAAH7klE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\n",
      "text/plain": [
       "Species(index=147, label=\"[CH2]C(C)(S)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.19624,0.141208,-0.000148207,8.72233e-08,-2.12382e-11,-174.084,42.1097], Tmin=(100,'K'), Tmax=(983.11,'K')), NASAPolynomial(coeffs=[17.3095,0.0618431,-2.71118e-05,5.10467e-09,-3.55492e-13,-4009.28,-51.6617], Tmin=(983.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(S)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tgauche\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(CsRRR) = 5\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\t\tSs-CsH = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.4820970693  kcal/mol\n",
      "==========\n",
      "[CH2]C1CC(S)=CCC=1S(3678)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHQAAAA5CAIAAABoPpjCAAAABmJLR0QA/wD/AP+gvaeTAAAI7UlE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\n/fFfUMLUwmtR0ZwAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=3678, label=\"[CH2]C1CC(S)=CCC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.199453,0.0656921,-1.6687e-06,-4.2094e-08,1.92947e-11,28265.1,30.042], Tmin=(100,'K'), Tmax=(1043.78,'K')), NASAPolynomial(coeffs=[18.4118,0.0355363,-1.52949e-05,2.99111e-09,-2.17749e-13,22303.9,-68.9456], Tmin=(1043.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +\n",
       "group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsH) + other(R)\n",
       "+ group(Ss-CdH) + other(R) + ring(Cyclohexane) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CC(S)=CC[C]1S\"), Molecule(SMILES=\"[CH2]C1CC(S)=CCC=1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)SS(100)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAAzCAIAAAC/nwkvAAAABmJLR0QA/wD/AP+gvaeTAAAFfUlE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\n",
      "text/plain": [
       "Species(index=100, label=\"[CH2]C(C)(C)SS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.641628,0.074684,-7.71672e-05,4.30696e-08,-9.77119e-12,9284.55,25.4881], Tmin=(100,'K'), Tmax=(1060.09,'K')), NASAPolynomial(coeffs=[12.7775,0.0288924,-1.23737e-05,2.3227e-09,-1.61933e-13,6711.51,-33.7686], Tmin=(1060.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)SS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  28\n",
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\n",
      "Uncertainty dG =  2.51246890528  kcal/mol\n",
      "==========\n",
      "CC1[CH]C2(CC2)SC=1S(4746)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFcAAAA5CAIAAADMVCARAAAABmJLR0QA/wD/AP+gvaeTAAAHFklE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\nSUVORK5CYII=\n",
      "text/plain": [
       "Species(index=4746, label=\"CC1[CH]C2(CC2)SC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.32978,0.115674,-0.000129119,7.33109e-08,-1.646e-11,17843.8,-3.43037], Tmin=(100,'K'), Tmax=(1085.35,'K')), NASAPolynomial(coeffs=[21.2521,0.0324499,-1.40993e-05,2.66074e-09,-1.86348e-13,12942,-114.224], Tmin=(1085.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(Allyl_S)\"\"\"), molecule=[Molecule(SMILES=\"CC1[CH]C2(CC2)SC=1S\"), Molecule(SMILES=\"CC1=CC2(CC2)S[C]1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsHH = 2\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.86138078556  kcal/mol\n",
      "==========\n",
      "C=C(C)[C]1SCC(C)(C)S1(1099)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGoAAABACAIAAAB9dHWQAAAABmJLR0QA/wD/AP+gvaeTAAAJjUlE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\nAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=1099, label=\"C=C(C)[C]1SCC(C)(C)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.36334,0.0975171,-3.67028e-05,-2.77158e-08,1.88389e-11,11888.2,33.9321], Tmin=(100,'K'), Tmax=(996.46,'K')), NASAPolynomial(coeffs=[24.916,0.037223,-1.39766e-05,2.59836e-09,-1.86713e-13,4407.03,-104.017], Tmin=(996.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) +\n",
       "group(Ss-CsCd) + other(R) + group(Ss-CsCd) + other(R) + ring(1,3-dithiolane) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)=C1SCC(C)(C)S1\"), Molecule(SMILES=\"C=C(C)[C]1SCC(C)(C)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\t1,3-dithiolane = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CsCd = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsSsHH = 1\n",
      "\n",
      "Uncertainty dG =  3.1224989992  kcal/mol\n",
      "==========\n",
      "C=C(C=S)CS(860)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGEAAAAmCAIAAABbOWIgAAAABmJLR0QA/wD/AP+gvaeTAAAEVUlE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\nvOp2zv5fpEZ4PJ6enp5aZ5GXV+HRK+dfNPjeQXHlaKEAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=860, label=\"C=C(C=S)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.706291,0.0771197,-0.000114587,9.17426e-08,-2.90579e-11,17654.6,22.9825], Tmin=(100,'K'), Tmax=(839.59,'K')), NASAPolynomial(coeffs=[10.6985,0.0242987,-1.08996e-05,2.01117e-09,-1.3588e-13,16160.6,-22.3823], Tmin=(839.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) +\n",
       "group(C=S-CdsH) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + group(Sd-Cd) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C=S)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(CsH) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tC=S-CdsH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.29128784748  kcal/mol\n",
      "==========\n",
      "CC1CC2CC=1S[C]2S(4319)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAAxCAIAAABSyMDKAAAABmJLR0QA/wD/AP+gvaeTAAAImElE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\n",
      "text/plain": [
       "Species(index=4319, label=\"CC1CC2CC=1S[C]2S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08643,0.119232,-0.000157806,1.14517e-07,-3.36689e-11,20772.3,-0.182508], Tmin=(100,'K'), Tmax=(827.83,'K')), NASAPolynomial(coeffs=[14.5968,0.043453,-2.0497e-05,3.94129e-09,-2.75823e-13,18175.7,-72.882], Tmin=(827.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsSsH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsSsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1CC2CC=1S[C]2S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsSsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C=C(C)SSC[C](C)C(1437)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHUAAAArCAIAAADJ4lBsAAAABmJLR0QA/wD/AP+gvaeTAAAFo0lE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\nu93OMIxCoUh5hrT8CqzLv6X77RwACe3sAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=1437, label=\"C=C(C)SSC[C](C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.11342,0.124042,-0.000178209,1.55851e-07,-5.51221e-11,15467.1,39.4226], Tmin=(100,'K'), Tmax=(818.83,'K')), NASAPolynomial(coeffs=[7.58605,0.0621154,-2.91752e-05,5.53441e-09,-3.81139e-13,14693.7,3.16885], Tmin=(818.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +\n",
       "other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) +\n",
       "other(R) + group(Ss-SsCd) + gauche(Ss(RR)) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)SSC[C](C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  2.98956518578  kcal/mol\n",
      "==========\n",
      "C=C1CS[C](S1)C(=C)C(2620)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHMAAAA2CAIAAAB7tDFuAAAABmJLR0QA/wD/AP+gvaeTAAAJbklE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\nWQBATk5Od3c3RuKrtxpgzX8AJMkLaF9gsQ8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=2620, label=\"C=C1CS[C](S1)C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.725653,0.0904922,-6.54023e-05,1.19212e-08,4.0634e-12,31505.5,28.072], Tmin=(100,'K'), Tmax=(1001.81,'K')), NASAPolynomial(coeffs=[22.1558,0.0261819,-9.61273e-06,1.74733e-09,-1.23501e-13,25563.6,-89.1339], Tmin=(1001.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CdCd) + other(R) + ring(1,3-dithiolane) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)=C1SCC(=C)S1\"), Molecule(SMILES=\"C=C1CS[C](S1)C(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\t1,3-dithiolane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C=CC12[CH]C(=C)[C](S1)S2(5738)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAA2CAIAAAB/QeFTAAAABmJLR0QA/wD/AP+gvaeTAAAJA0lE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\n",
      "text/plain": [
       "Species(index=5738, label=\"C=CC12[CH]C(=C)[C](S1)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.14232,0.111399,-0.000133415,7.80482e-08,-1.77869e-11,51942.6,-6.54219], Tmin=(100,'K'), Tmax=(1076.73,'K')), NASAPolynomial(coeffs=[22.5643,0.0233293,-1.07226e-05,2.08095e-09,-1.48275e-13,46837.5,-122.665], Tmin=(1076.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(Allyl_S) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1[CH]C2(C=C)SC=1S2\"), Molecule(SMILES=\"[CH2]C1=CC2(C=C)S[C]1S2\"), Molecule(SMILES=\"C=CC12[CH]C(=C)[C](S1)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCd = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "CC12CC(=CC[C]1S)S2(3662)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFIAAAA2CAIAAADbK1mAAAAABmJLR0QA/wD/AP+gvaeTAAAIY0lE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\n",
      "text/plain": [
       "Species(index=3662, label=\"CC12CC(=CC[C]1S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.17038,0.120063,-0.000152662,1.03865e-07,-2.84646e-11,22404.3,-0.413491], Tmin=(100,'K'), Tmax=(887.63,'K')), NASAPolynomial(coeffs=[16.3389,0.041162,-1.93315e-05,3.728e-09,-2.62119e-13,19295.8,-82.7992], Tmin=(887.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsCsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC12CC(=CC[C]1S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsSsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "C=C([C]=S)CS(931)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGEAAAApCAIAAACqb9D1AAAABmJLR0QA/wD/AP+gvaeTAAAEYklE\nQVRoge2aTUwiZxjHX1tbiG1Ns4MgDVqMWUljFIPxQDRRE2v8IDE9cDGZK0YPeDKcDLs2NRx6mKsx\n6WaatAdjeiDSZNXodjXGEMyiMSkGEkQUA34VAckg8PQwhIILzIDDYjfzOw3PvPM+z/8/zzvDwFQB\nAOIpyCeVLuB/AGceuVwuuVw+Pz/P1YRPB4776KNcuVUfpSpu4aaPDg4OhoaG1tfXOZntqfFYjy4v\nLycnJwcHB8fGxi4uLpxOJydlsWF5eXl2dvZDrAMolWg0ajQaMQwzGo3hcBgAFhcXMQybmZkJBoMl\nT8sGr9c7Pj4ulUoVCoVarbZarWVNV6JHJEk2NjbiOH5yckJHAoHAxMREU1OTXq+vq6sjCOL+/p67\nOlMEg0G9Xo9hGEEQFEUBgNlslsvlGo3G7XZzno6maI/29/f7+/vb29s3NjboSGZDRSIRAHA4HMPD\nwwqFwmKxcFVoIpFYWFiQyWQ6nc7n82Xuuru7M5lMYrHYYDDc3t5ylTFNER75/X4cxyUSCUmSiUSC\nDpIk2dDQkNlQacxmc3Nzs0ajcblcj6xye3u7s7Ozu7vbZrPlG3N6eorjuEwmI0kymUw+MmMmrDyi\nKMpkMkkkEoPBcH19TQftdntfX59Sqdzc3Mx3YCwWIwhCJBLp9frSLlLHx8darVYuly8tLbFRbrVa\n1Wp1V1fXzs5OCelywuyRxWJRKBQjIyMOh4OO0A1VX1+f2VAF8Pl8Op1OLBYTBBGPx1lW9v4SZkky\nmSRJUiqV4jh+fn7O/sB8ZHtEheDvP2DnZ3j7I7z7BS6PAGBubm5tbS21P6Ohbm5uisq0t7fX09Oj\nUqm2trYKj6RF0kvY6/UWlSVNOBxOWxyNRlPRXAIBAN68eHh8RiTbo/1fwfUaqDAk4nBzDAe/0RXT\nO1dWVlpaWkZHR4+OjqBUGG9Ddru9t7e38BJmj9Pp1Gq1KpUqpSKXQICiPNr6CeLU+5kODw8HBgZa\nW1vTDfUYIpFI+jYUCoXS8WKXMHt2d3dTW3kEFuPRu1fg/BPurh6MF4lEBEHEYrFH1pqJ1+tN34ai\n0WjJS7g48ggs7FH2M20sgjxv0NURSsTQsxbU/D36/CuE0NXVFYZh5fiWv7q6Oj097Xa71Wo1QRBK\npbIcWf4jj0D018scg3uNqY3cfsfC4HoN9lecncD8nJ2d1dbWfoBEWTwQWLCP8jzTfvYFkvehkK88\nZxMhhGw229TUFEKourpaKBSWL1FuihGY7dHh7+gfD0rG0f0d8rxFX35TlvoQQggFAgGPx1O++XNT\nksDqrE/SLnS8gUJn6FMB+vpb9N0PZSm0gpQkMNsj7DnCnpeluCdCPoHpy3OuCP+/CDO8R8zwHjHD\ne8QM7xEzvEfM8B4xw3vEDO8RM7xHzPAeMcN7xAzvETO8R8xUzCOBQCAQCCqVvSgq9h4bAFAUJRQK\nA4FAW1ub3++vSBlsqFgfVVVV0T9j19TUdHR0VKoMNvDvQzLzLyxO4Z5iCEDoAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=931, label=\"C=C([C]=S)CS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.813392,0.0755707,-0.000119224,9.87756e-08,-3.19135e-11,30686.3,23.2249], Tmin=(100,'K'), Tmax=(856.68,'K')), NASAPolynomial(coeffs=[10.3702,0.022119,-1.01731e-05,1.88159e-09,-1.26587e-13,29372.9,-19.5117], Tmin=(856.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(Cds-\n",
       "CdsHH) + gauche(CsOsCdSs) + other(R) + group(C=S-CdsH) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + group(Sd-Cd) + other(R) + radical(C\n",
       "=SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"C=C([C]=S)CS\"), Molecule(SMILES=\"[CH2]C(=C=S)CS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(CsH) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tSd-Cd = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tC=S-CdsH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.27760839479  kcal/mol\n",
      "==========\n",
      "C=[C]CSC1SC(C=C)=CC=1C(5406)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAI8AAAA5CAIAAACAku+sAAAABmJLR0QA/wD/AP+gvaeTAAALjElE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\nAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5406, label=\"C=[C]CSC1SC(C=C)=CC=1C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.26274,0.150498,-0.000173282,9.9226e-08,-2.20013e-11,50497.6,40.8707], Tmin=(100,'K'), Tmax=(1112.75,'K')), NASAPolynomial(coeffs=[30.2781,0.0299281,-1.07503e-05,1.84954e-09,-1.2368e-13,43033.1,-124.528], Tmin=(1112.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-\n",
       "Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) + other(R) +\n",
       "ring(thiophene) + radical(Cds_S)\"\"\"), molecule=[Molecule(SMILES=\"C=[C]CSC1SC(C=C)=CC=1C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCds_S = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.4820970693  kcal/mol\n",
      "==========\n",
      "CC1=CCC(C)=C([S])S1(3118)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFkAAABCCAIAAACzeO2gAAAABmJLR0QA/wD/AP+gvaeTAAAIqElE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\nAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=3118, label=\"CC1=CCC(C)=C([S])S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.13637,0.0703453,-2.20907e-05,-1.71507e-08,9.78467e-12,25857.7,28.3219], Tmin=(100,'K'), Tmax=(1101.49,'K')), NASAPolynomial(coeffs=[17.2102,0.0372206,-1.63075e-05,3.15078e-09,-2.25233e-13,20344.5,-63.6519], Tmin=(1101.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R)\n",
       "+ group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(Cyclohexane) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC1=CCC(C)=C([S])S1\"), Molecule(SMILES=\"C[C]1CC=C(C)SC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "C=CC12[CH]C(C)=C(S1)S2(5291)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF0AAAAtCAIAAABDMfBVAAAABmJLR0QA/wD/AP+gvaeTAAAH6UlE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\n",
      "text/plain": [
       "Species(index=5291, label=\"C=CC12[CH]C(C)=C(S1)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.993958,0.112069,-0.000135279,8.2395e-08,-1.98437e-11,33712.7,-6.65587], Tmin=(100,'K'), Tmax=(1013.01,'K')), NASAPolynomial(coeffs=[19.6929,0.0303843,-1.43235e-05,2.79337e-09,-1.98736e-13,29521.6,-106.725], Tmin=(1013.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(Allyl_S)\"\"\"), molecule=[Molecule(SMILES=\"C=CC12[CH]C(C)=C(S1)S2\"), Molecule(SMILES=\"C=CC12C=C(C)[C](S1)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsCd = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "[CH2]C1(C)C=C(C)SC1=S(3251)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFUAAABLCAIAAACOS1zmAAAABmJLR0QA/wD/AP+gvaeTAAAJPklE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\n",
      "text/plain": [
       "Species(index=3251, label=\"[CH2]C1(C)C=C(C)SC1=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0515301,0.0682018,-6.70408e-06,-4.2664e-08,2.12969e-11,32625.4,29.1367], Tmin=(100,'K'), Tmax=(1007.85,'K')), NASAPolynomial(coeffs=[20.4729,0.0293898,-1.18019e-05,2.28982e-09,-1.68521e-13,26363.9,-80.1867], Tmin=(1007.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) +\n",
       "other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCd) + other(R) + group(Sd-Cd) +\n",
       "other(R) + ring(2,3-dihydrothiophene) + radical(Neopentyl)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1(C)C=C(C)SC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tNeopentyl = 1\n",
      "\tring\n",
      "\t\t2,3-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "C=CC12[CH]C1(C)C(=S)S2(5334)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAA6CAIAAADEGhvDAAAABmJLR0QA/wD/AP+gvaeTAAAJI0lE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\ne6udJszIc98AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=5334, label=\"C=CC12[CH]C1(C)C(=S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.647986,0.0924447,-8.31061e-05,3.62888e-08,-6.24625e-12,38870.8,-2.83837], Tmin=(100,'K'), Tmax=(1397.6,'K')), NASAPolynomial(coeffs=[22.5771,0.0259729,-1.17634e-05,2.25747e-09,-1.58741e-13,32379,-122.66], Tmin=(1397.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-C=SCsCsCs) + other(R) + group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +\n",
       "other(R) + group(Cds-CdsCsH) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCs) + other(R) + group(Sd-Cd) +\n",
       "other(R) + polycyclic(PolycyclicRing) + radical(cyclopropane)\"\"\"), molecule=[Molecule(SMILES=\"C=CC12[CH]C1(C)C(=S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tcyclopropane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tCs-C=SCsCsCs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "C=C(CS)CSC(C)(C)C(198)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIQAAAAwCAIAAABffUWTAAAABmJLR0QA/wD/AP+gvaeTAAAHqElE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\nmRHk4MGDMplsrbNYA2L/eswifgU2iijjiA15cQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=198, label=\"C=C(CS)CSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43655,0.174145,-0.000255562,2.04532e-07,-6.47547e-11,-8938.06,39.6863], Tmin=(100,'K'), Tmax=(851.97,'K')), NASAPolynomial(coeffs=[18.3385,0.0576163,-2.52293e-05,4.60228e-09,-3.08745e-13,-12129.6,-58.8325], Tmin=(851.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CdsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-\n",
       "CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(CS)CSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.23071199583  kcal/mol\n",
      "==========\n",
      "CC(C)(C)SS(52)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEoAAAAqCAIAAACbRlp8AAAABmJLR0QA/wD/AP+gvaeTAAAEyElE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\n",
      "text/plain": [
       "Species(index=52, label=\"CC(C)(C)SS\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.526517,0.0748779,-7.00626e-05,3.52488e-08,-7.23613e-12,-15394.4,23.0172], Tmin=(100,'K'), Tmax=(1163.15,'K')), NASAPolynomial(coeffs=[13.477,0.0303418,-1.26287e-05,2.33008e-09,-1.60756e-13,-18407.1,-41.4185], Tmin=(1163.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)SS\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  28\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n",
      "==========\n",
      "[CH2]C1C=C(CC)SC=1S(4755)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHIAAABCCAIAAAAExRWHAAAABmJLR0QA/wD/AP+gvaeTAAAJxElE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\nAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=4755, label=\"[CH2]C1C=C(CC)SC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.620084,0.0805124,-2.21972e-05,-4.53757e-08,2.77518e-11,19575.8,30.7247], Tmin=(100,'K'), Tmax=(943.59,'K')), NASAPolynomial(coeffs=[26.8137,0.0166506,-4.03039e-06,6.79909e-10,-5.33648e-14,12064.3,-112.403], Tmin=(943.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1C=C(CC)SC=1S\"), Molecule(SMILES=\"C=C1C=C(CC)S[C]1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "C=C=C(93)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADAAAAAKCAIAAAB9gUobAAAABmJLR0QA/wD/AP+gvaeTAAAAnklE\nQVQ4jc2RMQrEIBBFRyJYWoV08QTewDalJ8iFvEDAI3iHXMhKhNF04hYbtt/Bwql+8x+P+az3DjMd\n/yVEdM611v5FaK3P8xwvBABSSsLDhBCjbACATTrZfd85ZzKllFJr3baN7sG5tZZz/gqFEBCRjEsp\nlVL2fScTGGPGmHVdZ51syD3PE2MkFJVSy7KMF/LeX9dFKx7H8c3TTfYBGDw8NTYCvOwAAAAASUVO\nRK5CYII=\n",
      "text/plain": [
       "Species(index=93, label=\"C=C=C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.36162,0.00777124,2.52435e-05,-3.61889e-08,1.38592e-11,22005.7,7.12452], Tmin=(100,'K'), Tmax=(966.19,'K')), NASAPolynomial(coeffs=[6.4649,0.0106812,-3.73731e-06,6.87005e-10,-4.98576e-14,20670.6,-11.5465], Tmin=(966.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-\n",
       "CdsCds) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C=C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCsOsCdSs = 2\n",
      "\tgroup\n",
      "\t\tCds-CdsHH = 2\n",
      "\tother\n",
      "\t\tR = 3\n",
      "\n",
      "Uncertainty dG =  1.82002747232  kcal/mol\n",
      "==========\n",
      "S=C1SC2=CCCC1=C2(5826)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFQAAAA0CAIAAACb/YjMAAAABmJLR0QA/wD/AP+gvaeTAAAI2klE\nQVRoge2ae0xTSx7HB1ZFkAt9AAUKXgpUKG0kUHWjSIRYgjEQoqQ+kAZisNkE00RjcuJfJVlvtphs\nBP3D1Mh6Ea5ikRgeAUlrItSrhOe9tbS1iwXkoUCljSB90tk/zu5JLRRa6BGN+/lrOvOb+c23c+Zx\n5nf8IITgR8V/qzuwlfxf/I/KNtw9WBeBTgoMOmA3gZ+oIDYDkPfg7tQz8BeveQJ2UQD7b2DbTvBp\nEkz8/iOJ/zQBmKfBX3YAAADhZ0D42cN6FovFaDQaDAaDwYAmWlpaysvLMzMzfdU1P9y3uj9+BcEU\nQP0rCCQ5Z/f19alUKkzYyoTdbicQCEQikUgkhoaGTkxM6HS6kJAQGo3G4/HOnDlDJpM32TX8Rz6F\nC8afgz9/BctWQNoDEnLAjp8AADKZTKPREIlEAoEQHx+PJlCpaGLXrl1oA0aj8fTp01FRUXK5nEQi\nDQwM3L9/n8FgpKam8ni8wsJCzNJr4FfDughHOuEf97yqpFar6XS6QCCw2WzO+SaTqaWlhcvlkslk\nHo8nlUodDoe3PfqK4iGEdguU/+K5uUwmo1AoYrEY/anX648dO3bnzh2j0YjZTE9PV1VVpaenx8bG\nIgii1Wo9bx9/8a9/g4YxuGyD1s/wrRQO3fOwXnV1dVRUVHd3N5bjcDja2tq4XC6BQDh79mxHR4fd\nbsdKlUolgiCRkZFsNruqqmpubm5dF/iL12vh0L9g99/h79fh8CNoNq5bw2q18vl8JpM5MjKyqsHS\n0pJEIuFwOCQSic/ny+VyrMhut0ulUh6PRyQS8/LyJBKJ1Wp15+jrPvYeMDs7m5mZWVBQ8OnTp3WN\nJyYmRCIRnU5nMBhCoXBsbAwrMhqNtbW1HA6HTCbz+fz+/v6V1XEX39HRMTMz46Hx8PBwYmKiUCj0\ndvXq7+8XCATh4eEcDqe2tnZxcRErUigUV65cCQ0N5fF4LrVwF89gMJzn7Rq0trZGREQ8ePBgw77M\nZrNEIsnLy1u5BdTX1xcWFrrY4yu+t7c3ISHBk2EUiURUKvXVq1c+8avT6SoqKhISElgsVlNTE4RQ\noVAwGAwXM3zFl5eXV1RUrG1jsVjKysr27ds3OTnpW+8Oh0Mul6PLocViCQwMNJvNzgY4ijebzWFh\nYaOjo2vYzMzMZGRknDt3zmQy4dcTFAaDoVAonHNwfJ9vb29nMplxcXHuDJRK5aFDh/Lz8+vq6nbu\n3IlfT1BYLJZSqXTOwfFsX1tbW1JS4q60sbGRz+ffunWruLgYvz44w2Qyh4eHnXPwGvm5ubnu7m4u\nl+vOAEKYlJSEKpfJZBD/e9SV4vGa89XV1Sv3VWcmJycpFAqaptPpXp3JNwb6juScg9fIr/3MAwCo\nVKrFYpmbmwMAsFis169f49QTjMTExKmpKZPJhOXgIl6hUOj1+uzs7LXNWCwW+hwymUyXpQgPtm3b\nlpiYqFarsRxcxNfV1RUXF/v7r9M4NglXmY34gP3dKD4W/+HDh8HBwfr6+tLS0nWNMc0ufcIPl3/Z\nB+JtNltXV9fVq1fT0tLodLpQKKTRaHQ6fd2K2MablJQ0OjpqtVo33xkPPaJsXPzAwEBlZWVOTg6Z\nTL527RqBQLh7967RaNTr9SwWy5MWsKm+ffv2uLg4rVa74c54iOv88mq3MBqNEomEz+fTaLTY2Fg+\nny+RSD5+/Ohs09zcTKVSEQRxvmZxR3h4+PT0NITw1KlTDQ0NXnVmAywvLwcHB2M3BV+e8NxEVwYG\nBlpbW9va2jQaTXZ2dn5+PoIg8fHxzlVVKlVnZ2dnZ2dvb++FCxfevHmTlZXV2NgYGRm5xlCgsz0q\nKurrrHn+/v7JyclqtfrAgQMAuIz8n/fhSCe0LMJlOzSMQcVvEEK9Xs9msxEEkUqlS0tLzuaTk5Ni\nsZjL5UZERLDZbKFQ2N/fjw64w+EQiUSxsbEvX75cYyguXrx448YNCOHjx49PnDjh02FenZKSkpqa\nGjT9pXj5L9BuWbuy2WyWSqUIgqSkpERHR6NP/uzs7KrGbW1tFAqlqqrKXWu3b98uKyuDEKrV6j17\n9nglY2Ncv3798uXLaPpL8UP34L/b4dLHlXVUKpVIJOJwOAQCgcPhiEQipVLpiTOtVstisXg8nstT\ngyKXyw8ePAghtNlsQUFBq9r4lvb29tzcXDT9pXjLItS2wVf/hC/+AVVN0PLfhSE+Pj4uLk4gEEil\nUufrMQ9ZWFjgcrnp6ekr3+3n5+dDQ0PRq57U1NTBwUHv5XjH+Ph4TEwMmnaz2n8ZXRkcHNxAPMQZ\ndAmgUChSqdSliEqlvnv3DkJYVFRUV1e3GS+esLi4GBAQgN6putnnt+8CcVlgYRr9lZaW5ufnt5ll\n1s/PD0GQhoaGkpKSyspK6PQCi+32X2HBn5qaOnLkyOHDhwkEAnA95CgfAOM4cNiBbQmMd4PgaN/6\nzsrK6unpaWpqKioq+vz5M5qJnW1X3rT4lufPn6enp/N4PJlMtmPHDgBctjrvoysbwGQynT9/fu/e\nvWhApqamprS0FEI4MjJCo9Hw8Ih6iYiIePr0qXPmlkVsxGJxWFjYkydPenp69u/fD/93/PL5gm+z\n2fh8fnJy8sr7kq0MV7148SI6OvrSpUvBwcHLy8sQwr6+vk2urC4YDIbc3NyjR4+6nMFRtjhWNzY2\nxmazAwMDu7q6fN64RqOh0+kIgrjE9jG2PlBpMpmSk5NDQkKOHz/+6NEjX13gP3v2LDIyEovtr8rW\ni0exWCzolxYhISFcLrelpcWTl0J33Lx5E/2MZW2zb0U8xvz8vFgszsjIiImJ8fZLC+gU23/79u26\nxt+ceIzh4WHnLy30ev26Vebn53NycgoKChYWFjxx8e2KR3H+0gKdDu5WL5VK5W1s/1sXj2EwGNDp\nEB0dLRAIhoaGnEtbW1spFMrDhw+9avO7EY+h0WjQO9KUlBSRSDQ7OysSiWJiYjYQ2//+xKNYrdbm\n5uaTJ08GBQXt3r1bp9NtoBH8Pz/Fmffv3wcEBJBIpPVNV/Ddi98M/wGT0+0S+2hcpQAAAABJRU5E\nrkJggg==\n",
      "text/plain": [
       "Species(index=5826, label=\"S=C1SC2=CCCC1=C2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.672018,0.0934945,-9.45267e-05,4.70277e-08,-9.12729e-12,24803.5,-2.95697], Tmin=(100,'K'), Tmax=(1259.46,'K')), NASAPolynomial(coeffs=[22.0127,0.0214487,-8.72126e-06,1.60849e-09,-1.11689e-13,19089.4,-117.63], Tmin=(1259.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsC=SCs) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(C=S-CsSs) + other(R) + group(Ss-C=SCd) +\n",
       "other(R) + group(Sd-Cd) + other(R) + polycyclic(PolycyclicRing)\"\"\"), molecule=[Molecule(SMILES=\"S=C1SC2=CCCC1=C2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C(=S)S(968)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFAAAAA5CAIAAAAuiDtoAAAABmJLR0QA/wD/AP+gvaeTAAAGiUlE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\nCUabpPwPtXw5IP6588Xw584/p2Z26FXcdoUAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=968, label=\"[CH2]C(=C)C(=S)S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.30853,0.060505,-6.90513e-05,4.20312e-08,-1.02979e-11,31692.1,22.0985], Tmin=(100,'K'), Tmax=(989.94,'K')), NASAPolynomial(coeffs=[11.0839,0.0210072,-9.20434e-06,1.72894e-09,-1.20247e-13,29756.6,-24.9635], Tmin=(989.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) +\n",
       "group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SH) + gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R) +\n",
       "radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)C(=S)S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 1\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tSs-C=SH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.30488611432  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[C]1CCC1=C(2018)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAG8AAAAwCAIAAACQf7MVAAAABmJLR0QA/wD/AP+gvaeTAAAH+UlE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\nRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=2018, label=\"[CH2]C(=C)C[C]1CCC1=C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[9.28972,0.0092934,0.000120578,-1.2502e-07,2.93866e-11,46996.3,-10.9672], Tmin=(100,'K'), Tmax=(1703.45,'K')), NASAPolynomial(coeffs=[77.2454,0.0415684,-7.67758e-05,1.83307e-08,-1.35462e-12,-3990.1,-456.712], Tmin=(1703.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs\n",
       "-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) +\n",
       "other(R) + group(Cds-CdsHH) + other(R) + ring(methylenecyclobutane) + radical(Allyl_T) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)C[C]1CCC1=C\"), Molecule(SMILES=\"[CH2]C(=C)CC1CCC=1[CH2]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_T = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tmethylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsCsHH = 1\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "C=C1C(=S)SC2=CCC12(5526)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFYAAABACAIAAAAPuxcmAAAABmJLR0QA/wD/AP+gvaeTAAAJEElE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\ngg==\n",
      "text/plain": [
       "Species(index=5526, label=\"C=C1C(=S)SC2=CCC12\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.406931,0.0960171,-0.000104623,5.7961e-08,-1.27549e-11,26407.7,-6.38843], Tmin=(100,'K'), Tmax=(1103.08,'K')), NASAPolynomial(coeffs=[18.2219,0.0284645,-1.27624e-05,2.44311e-09,-1.72372e-13,22297.9,-98.0895], Tmin=(1103.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsC=SCs) + other(R) +\n",
       "group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCd) + other(R) +\n",
       "group(Sd-Cd) + other(R) + polycyclic(PolycyclicRing)\"\"\"), molecule=[Molecule(SMILES=\"C=C1C(=S)SC2=CCC12\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)CsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[C](C)C(=S)S(1728)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAH8AAAA/CAIAAABGh4AoAAAABmJLR0QA/wD/AP+gvaeTAAAI/0lE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\nzEP3x8bGNm3aFOwofGJ+1jy/F/4LUAsbo8NCptAAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=1728, label=\"[CH2]C(=C)C[C](C)C(=S)S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.712821,0.101039,-0.000100555,5.2417e-08,-1.09804e-11,38913.1,36.8921], Tmin=(100,'K'), Tmax=(1150.68,'K')), NASAPolynomial(coeffs=[18.2018,0.0352875,-1.48424e-05,2.75768e-09,-1.91265e-13,34560.2,-57.0148], Tmin=(1150.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) +\n",
       "gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CdH) +\n",
       "gauche(Ss(RR)) + other(R) + group(Ss-CdH) + gauche(Ss(RR)) + other(R) + radical(SJ-Cd) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CC(C)=C([S])S\"), Molecule(SMILES=\"[CH2]C(=C)C[C](C)C(=S)S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCd(CsCs) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsCs = 3\n",
      "\t\tSs-CdH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.15238005323  kcal/mol\n",
      "==========\n",
      "C=CC1=CC(=C)C(=S)S1(5335)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAA6CAIAAADEGhvDAAAABmJLR0QA/wD/AP+gvaeTAAAJpklE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\nZGaY/bPJPPhtk0H8tskg/gd0sXdNv5hAaQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5335, label=\"C=CC1=CC(=C)C(=S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.379539,0.060827,-2.92183e-06,-4.87385e-08,2.50529e-11,37181.3,25.6082], Tmin=(100,'K'), Tmax=(970.72,'K')), NASAPolynomial(coeffs=[21.6878,0.0179737,-6.16297e-06,1.1912e-09,-9.17238e-14,30926.6,-87.467], Tmin=(970.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-\n",
       "Cds(Cds-Cds)H) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCd) + other(R) +\n",
       "group(Sd-Cd) + other(R) + ring(2,3-dihydrothiophene)\"\"\"), molecule=[Molecule(SMILES=\"C=CC1=CC(=C)C(=S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\t2,3-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tSs-C=SCd = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C([CH2])=C(1761)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFcAAAA8CAIAAACcmbGiAAAABmJLR0QA/wD/AP+gvaeTAAAGOklE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\nHSD/oAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1761, label=\"[CH2]C(=C)C([CH2])=C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.02187,0.0516144,-5.40643e-06,-3.6944e-08,1.99262e-11,38816.1,18.3675], Tmin=(100,'K'), Tmax=(948.57,'K')), NASAPolynomial(coeffs=[17.2828,0.0172488,-5.15282e-06,8.92902e-10,-6.50184e-14,34192.3,-67.3351], Tmin=(948.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +\n",
       "gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)C([CH2])=C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 2\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 4\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 2\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.59807621135  kcal/mol\n",
      "==========\n",
      "C=C(C)SSC[C]1CCC1=C(1997)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAH8AAAA1CAIAAADnHKNOAAAABmJLR0QA/wD/AP+gvaeTAAAJMElE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\nFRVZWVlm8qy6/yv5P4baYArXeKo1AAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=1997, label=\"C=C(C)SSC[C]1CCC1=C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[9.75674,0.0367938,7.68399e-05,-9.54878e-08,2.23588e-11,35209.7,-6.76502], Tmin=(100,'K'), Tmax=(1807.04,'K')), NASAPolynomial(coeffs=[101.23,0.0242091,-7.03446e-05,1.69669e-08,-1.24459e-12,-28854,-587.982], Tmin=(1807.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsHH) + other(R) +\n",
       "group(Cds-CdsHH) + other(R) + group(Ss-SsCs) + other(R) + group(Ss-SsCd) + other(R) + ring(methylenecyclobutane) + radical(Allyl_T)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)SSC[C]1CCC1=C\"), Molecule(SMILES=\"[CH2]C1CCC=1CSSC(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_T = 1\n",
      "\tring\n",
      "\t\tmethylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 11\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-SsCs = 1\n",
      "\n",
      "Uncertainty dG =  3.26917420766  kcal/mol\n",
      "==========\n",
      "C=C1C2=CC1(C)[C](S)S2(5539)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEkAAAA6CAIAAABzp+PkAAAABmJLR0QA/wD/AP+gvaeTAAAJJklE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\nDP8HpLRqwO/3nJsAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=5539, label=\"C=C1C2=CC1(C)[C](S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.979579,0.114396,-0.000144879,9.37897e-08,-2.41336e-11,34061.9,-4.73545], Tmin=(100,'K'), Tmax=(947.77,'K')), NASAPolynomial(coeffs=[18.3109,0.0329801,-1.60227e-05,3.14988e-09,-2.24434e-13,30405.4,-96.7657], Tmin=(947.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + other(R) + group(Cs-CsSsSsH) + other(R) + group(Cs-CsHHH) + other(R) + group\n",
       "(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) +\n",
       "other(R) + group(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsSsSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1C2=CC1(C)[C](S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsSsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsSsSsH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)CsCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "C=C(C)C([S])=S(462)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADYAAAA5CAIAAADycU9fAAAABmJLR0QA/wD/AP+gvaeTAAAFm0lE\nQVRoge2Zb0hTaxzHH503L5jcumdztjUbjAqyuIUxWIJJy26QREJ0Y725aAuJqKAIi4jWJcwpUS+i\nP8YGN5T5RinBMIus7ES+SK+7cq1m2nUOtOOf5tLm2c73vjjNOZnb2ZxzF/q8Gs/ze+Cz33POc36/\nc5IAkMQmeakFwpNAikVFRTk5OV6vd854AinOR9L3azEG/A8UU5ZagBBCyLSLfGghYx+IZ4qky4ki\nl1DrZiYTQ7GngaRJSU4pSfmROO1k4GXiKToHSPZvRLSMEEJWrCEr1syeTIxrcbmM9D0hU6NBJ/2H\nzvnz5yUSyYkTJ+Ko5mP6C/nYSkbeEu80+XkdURWQZen+Wfiw2WwURQ0ODmIJmXbB1oxO8+wx/0ar\nVKri4uJz584tQRZn+CGNKPPJhCNgcLav0+mUyWSvX7+Oa+YAWGsw1g8vi+kv6G1Bh3n25NwHoMlk\nqq6upmk6KSkpfskbeU8G2sjEIBGlkhVriOpXkvpT8CwC8Hq9arX63r17ccvgp0+fQgfMVQRA0/Tq\n1atdLtfiKAXAMExWVhbDMCFigpyLGo0mLy+voqIiDjtsMBgKCwspigoVFFTcbreLxeK+vr5FSZ2P\nrq4uqVQ6MjISOiy4IgCDwXDgwIFYWwWg1WqvX78eNmxexcnJSaVS2draGlMrP/fv39+0aRPLsmEj\n51UEUFdXt3nzZo/HEzuxb3z9+lWlUj1+/FhIcChFAPn5+Xfu3ImFVQBGo3Hv3r0Cg8ModnZ2ZmZm\njo+PL9jKj8PhEIvFNptNYHz49qq0tDQ9Pb2ysjJWB41er6co6sqVK0IXhP0Tw8PDGRkZPT09C0qd\nj/b2drlc7nQ6hS8Jrwjg6tWrhYWF0Vr54Thu27ZtJpMpolWCFFmWzc7OfvjwYVRifiwWC/++IaJV\nYXoXu92enJwsk8nKy8uPHDlSUVGRkhJlu8Oy7JkzZ6RS6aNHj3bv3i18YajbBUBubu6xY8d0Ot3A\nwIBKpSooKEhLS4vCb3h4WCQSiUSis2fP6vX67u7u1NRUoYtDZNhkMqnVao7jAOzfv7+8vDzqLb57\n9+6OHTv430VFRUajUfjaeRU/f/6cmZn56tUrAE+fPl27dq3b7Y5akeM4tVptsVgA9Pb2SiQSh8Ox\nUMWysrJDhw7Bd6/U19dH7cdD03RWVhZfhpaVlZWUlCxI8d27dytXrrTb7QBu3ry5a9euBfrx6HS6\nixcvApiYmJDL5QKbpOCK+/btu3TpEgCGYTIyMrq7u2OiyJeh/f39AMxms0aj4S/0iBWbm5uVSuXU\n1BSAkydPHj16NCZ+PAaD4eDBg/A1STU1NRErsiy7YcOGuro6AFarVUhVHBF8Gfrs2TMANE0rFIqw\nTdJcxRs3bmzfvp3/vXPnzmvXrsXQj8disWzZsoUvQ3U63YULFyJQZBhGLBZ3dHQAaGxs3Lhxo5Cq\nOAry8vKqq6shrEkKUDx+/Lher4evKm5paVkMPwBv3ryZKUPDNkl+RavVSlHU0NAQAKPRGJPSJgSH\nDx8+ffo0BDRJfkWtVltVVYXIq+LoGBoakkgkfBna1NR069at+Q6gb4oPHjxYv349/4grKSk5derU\novrxGI3GPXv2hA0j8F15jY2NANrb22UyWURVcdS43e7i4mIAcE/gn3rQVXj+BzpMYN7OVTSbzVqt\nFgDHcRqN5vbt23Hw4/l26P71J2zNcLvg9WCsH10B5zkBMDo6OjY2BqC2tnbr1q2RVsUx4MVleOYt\no/y3i8vlUigUbW1tcZEKpMOM902YDP4Y81fdlZWVNE03NDREUVQvlJCv4/2KVqtVLBavWrVqCRRn\nYL+Qf18Sl4P88rt/MK4bKgSPGy8uzx5IjE9Df9eS8Y+E8xB2knx8TpbLZk8mxvfokK/jE0MxJImx\n0SH5rhgL/gP8IBITM0UNJQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=462, label=\"C=C(C)C([S])=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.78586,0.0522583,-5.96136e-05,4.08041e-08,-1.18506e-11,27744.8,21.962], Tmin=(100,'K'), Tmax=(823.13,'K')), NASAPolynomial(coeffs=[7.15158,0.026184,-1.20986e-05,2.32135e-09,-1.62823e-13,26861.4,-2.88014], Tmin=(823.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) +\n",
       "group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SH) + gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R) +\n",
       "radical(SJ-C=S)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C([S])=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-C=S = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 1\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tSs-C=SH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.30488611432  kcal/mol\n",
      "==========\n",
      "C=C(C)[C](S)C(C)(C)C(1427)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFAAAABBCAIAAADJ+bTEAAAABmJLR0QA/wD/AP+gvaeTAAAGuElE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\nFfxsGQ52/gXNJaXeU1FsrgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1427, label=\"C=C(C)[C](S)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.30445,0.105872,-8.04335e-05,3.13553e-08,-4.96153e-12,-55.615,35.2872], Tmin=(100,'K'), Tmax=(1481.99,'K')), NASAPolynomial(coeffs=[21.5682,0.0441371,-1.79478e-05,3.24628e-09,-2.19756e-13,-6835.02,-84.0581], Tmin=(1481.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + gauche(Cs(CsCsCsCs)) + other(R) + group(Cs-CdsCsSsH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) + gauche(Ss(CsH)) + other(R) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[C](S)C(C)(C)C\"), Molecule(SMILES=\"[CH2]C(C)=C(S)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(Cs(CsCsCs)RRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(CsCsCsCs) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\n",
      "Uncertainty dG =  3.0  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)=C1CC=C(S)S1(4135)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGwAAAAwCAIAAAB7SAgWAAAABmJLR0QA/wD/AP+gvaeTAAAIoUlE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\nrkJggg==\n",
      "text/plain": [
       "Species(index=4135, label=\"[CH2]C(C)=C1CC=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.299166,0.0790065,-3.70857e-05,-1.47319e-08,1.2836e-11,29025.1,31.7216], Tmin=(100,'K'), Tmax=(991.4,'K')), NASAPolynomial(coeffs=[21.1511,0.0267331,-9.84921e-06,1.82173e-09,-1.31037e-13,23087.6,-80.0726], Tmin=(991.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CdH) + other(R) + ring(2,3-dihydrothiophene) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)[C]1CC=C(S)S1\"), Molecule(SMILES=\"[CH2]C(C)=C1CC=C(S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tring\n",
      "\t\t2,3-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "CCC1=CC(C)=C(S)S1(4768)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAA6CAIAAAA4DzAJAAAABmJLR0QA/wD/AP+gvaeTAAAItklE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\nHTSWvwD3225DadcNfwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=4768, label=\"CCC1=CC(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.633336,0.083177,-3.14179e-05,-3.10072e-08,2.12333e-11,1352.77,31.1845], Tmin=(100,'K'), Tmax=(956.02,'K')), NASAPolynomial(coeffs=[24.6392,0.0225031,-6.93045e-06,1.22549e-09,-8.99056e-14,-5538.93,-100.375], Tmin=(956.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-\n",
       "Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(thiophene)\"\"\"), molecule=[Molecule(SMILES=\"CCC1=CC(C)=C(S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "CC1C2=CC1(C)[C](S)S2(4982)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEkAAAA6CAIAAABzp+PkAAAABmJLR0QA/wD/AP+gvaeTAAAIy0lE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\n",
      "text/plain": [
       "Species(index=4982, label=\"CC1C2=CC1(C)[C](S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.960136,0.110307,-0.000118687,6.576e-08,-1.46232e-11,20707,-2.1244], Tmin=(100,'K'), Tmax=(1085.19,'K')), NASAPolynomial(coeffs=[18.9946,0.0367536,-1.70181e-05,3.30175e-09,-2.34386e-13,16376.1,-100.026], Tmin=(1085.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsCs) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsSsSsH) + other(R) + group\n",
       "(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CsH) + other(R) + polycyclic(PolycyclicRing) + radical(CsJ-CsSsSs)\"\"\"), molecule=[Molecule(SMILES=\"CC1C2=CC1(C)[C](S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsSsSs = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsCsH = 1\n",
      "\t\tCs-(Cds-Cds)CsCsCs = 1\n",
      "\t\tCs-CsSsSsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.80624304008  kcal/mol\n",
      "==========\n",
      "[CH2]C1(C)SC1=S(1049)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFoAAAA1CAIAAABOaGvaAAAABmJLR0QA/wD/AP+gvaeTAAAGKElE\nQVRoge2aS0xTWRjHDy20DRb7kmBpKuUhZloVkUyMaWK6KALahbWps9AmsJCwQPfGxF0zuhjSuHGj\nQhtmEosE1CkJEghOra8o7ZDSAK19DjXxQXncFvs8s2gs9EFzKaX3Jva3It89jz//853HvaclEEJQ\n5AcErAXgi6IdSRTtSKIUawFbCCHAPgF8dhDZABUcwBUCVmOBJeDJjvkRsK8KtPSAUgpY+w94DD+3\nHWseIPgNEEkAAECvAfSawkvA09pBrQaOSbCxjKGEEhydO0J+4JoG3xZANASYjaC+FZAqCiwBT3Yk\nCPuB2wAQL2jqLHDPeJosCcr2AZ4IrHsL3zOe7DD/BVZcIBYB4QBw/QOo1YWXgKfJ8s0KPC/B+hIg\nkgG9BtS3ATItEAiUl5cXTAKe7MjEtWvXjhw50tvbW6D+IG6wWq02my0laLfb2Wz26OhoYTTgyI7r\n168rlcr0+Lt37w4cOPD27dsCaNiVHSKRSCQS5UVHJBJhs9kfP37M+PTx48ccDsflcuWlryzs6pAe\nDAZLSkryMmdfvHjB5XLr6uoyPpXJZHa7vaOjw2Aw0On0vPSYmb32GyVXr17t6+vLXqa3t1ckEgWD\nwb2TgYudJRQKcTic2dlZNpudpVg0GpXJZCwW68GDB3ukBBfHsOfPnwsEguxeAACIROLg4KDRaFQq\nlXslZWuqgLS5kx5JoNPpmpqaSCRSfX19f3//blL08uXL9+7dQ1nY6/XW1NRoNJrd9LgdOdphMpkq\nKytHRkbW19dtNltnZ2fOChAEodPpX758QV/FbDZXVlZOTk4GAoHPnz/n3HU6Odohl8vRj2d2Hj16\n1N7evtNaU1NTBw8evH//PpPJPHv27MOHD30+3+7F5GgHj8dzu9277x5CKJVKdzrXHA7H8PBwW1sb\njUYLhUJ6vb67u5vBYAiFQpVKtaNESyFpZ8l4iICZth4KhbK6ukomk1PiXq+3unoHb6Krq6s8Hs/l\ncu3fv3+7MrFYzGq1Go3GmR+QSKSTJ08ePXqUwWDcuHEjXuz79+8TExNDQ0NjY2OnT5+Wy+UXL16k\nUqnoxQCQ61LK4/E8Hk96nMVi0Wi0U6dOdXZ23r59+8mTJ4uLi5FIZLvRGBgYkEqlKUG/36/X61Uq\nlUKh4PP5ZDKZz+crFAqVSqXX61dWVuLFtFpteXn5uXPnNBrN2tpaonogENBqtRKJhEajSSQSrVaL\n/qiSmh0wORcSkXjisNnsW7du9fT0XLp0SSwWd3d3p/sbDAZtNpvFYpmbm7NYLHa7fW5ujsFgCAQC\nPp8vEAjq6uqOHTtWVVUFAGhvb+/q6mptbTUYDPEqHz58cDqdzc3NLS0t8SonTpzYbpADgYBOp9No\nNJOTk0KhUKFQXLhwIZFoPp/v2bNnQ0NDb9686ejokMvl58+fJxAI2W4wtnqTPTtisdj09HRFRQWE\n0GQyVVVVjY6OxneWrq6uLJYjCPL+/fvBwcGbN2/KZLL4gNfW1p45c4ZAIBw/fpxCoQgEgitXrvT1\n9U1PTyfGHz3Ly8tqtVoikVCpVIlEolarEQRJPF1aWlKpVEKh8NOnTxBC+K8G2sZhEIHRCPQ54eyf\nm/8vejsghOPj42KxOP534tzR0NAwMDCwI/XhcHh+fv7OnTs0Gu3Vq1d+v39H1bPw9etXtVotFovp\ndLpCoXj69GkoFEotpFfCSObps4N3Fp1O19DQ4HA4cpWaysLCQmNjY75aS8Hj8cQzgslkxn3ZXMKM\n/dA6BgPf0muhtePu3buHDh0ym835kgshtNvttbW1eWwwI06nM+7LpvVBBC7+DV//AV/+Di3DMLi5\nDKO1Y+sCtrGxkRehbreby+XmpSk0zMzMpIZCCLSNQ1N/IoD2FW5rIxQKBWWt7JSWlkYikbw0hYbm\n5ubUUNoNBpZvtAW2Y5PtbzCwvLLGzA72r8A5tXmD8Yt0UxIGahJ9Y2UH6zBgHc74BMvJUlZWFg6H\nMRSQzk+5dmwPxt9KCQRCNBrN1+f43YPxt1IikRiNRrHVsBWM7cDbfCnakUTRjiQwtgNve20xO5Io\n2pFE0Y4kinYkUbQjCYzt4HA46XdXGIKL33fgB1z8vgM//A/O97c2D7D72wAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1049, label=\"[CH2]C1(C)SC1=S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.77347,0.0330315,2.38974e-05,-5.87488e-08,2.53355e-11,35708.3,19.5513], Tmin=(100,'K'), Tmax=(982.52,'K')), NASAPolynomial(coeffs=[16.0956,0.0134118,-5.21378e-06,1.0808e-09,-8.55051e-14,31026.6,-58.7949], Tmin=(982.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(C=S-CsSs) +\n",
       "other(R) + group(Ss-C=SCs) + other(R) + group(Sd-Cd) + other(R) + ring(thiirane) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1(C)SC1=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tring\n",
      "\t\tthiirane = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\tgroup\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tSd-Cd = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\n",
      "Uncertainty dG =  2.26384628453  kcal/mol\n",
      "==========\n",
      "[CH2]C12CSC(S1)=C(C)C2(2759)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFsAAABJCAIAAADdSs1eAAAABmJLR0QA/wD/AP+gvaeTAAAJeElE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\n",
      "text/plain": [
       "Species(index=2759, label=\"[CH2]C12CSC(S1)=C(C)C2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.59184,0.126935,-0.000163897,1.09032e-07,-2.86684e-11,25645.1,-1.3664], Tmin=(100,'K'), Tmax=(931.67,'K')), NASAPolynomial(coeffs=[19.8522,0.0348669,-1.56658e-05,2.96338e-09,-2.06334e-13,21649.4,-103.304], Tmin=(931.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-\n",
       "CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C12CSC(S1)=C(C)C2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C=C(CS)C(=S)C[C](C)C(985)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIEAAAA9CAIAAAAFyp0JAAAABmJLR0QA/wD/AP+gvaeTAAAIr0lE\nQVR4nO2cXUwTaxrHH+RLgQNYapstlEoNX11BRRYxKAiiiAJh1arZC6MXFC9ErkyJenESs9le7Bq5\nIAZiUEQXQjguH4taYBdzPAhEkSpEWqGlVTktYBGwFvr57sWw1VNR6DDTGQ/8wgV95/34M/++7/PM\nzDt4IIRgFUpZQ7WAVVaYB0eOHJHJZFSrcGZledDd3c1kMqlW4cwK8mB6evrjx4+hoaEAIBaLp6am\nqFY0zwryQKFQREVFeXh42O32srIyX19fqhXNs4I8kMvlMTExAKDRaDZs2LBu3TqqFc2zgjxQKBTR\n0dHwmRk0YQV5MDg4iJ36VQ8ow3Hq5XI5NiFowkrxwGKxqNXqyMhIAJDL5bGxsVQr+sS8B3K5nFod\nZKNSqbhcro+PD9B2LTpx4kRBQYHJZKJWDXk4zrter7dYLGw2m2pFn5j3oLu722w2JycnazQaagWR\nhMMDhUJBq0kADg/Wrl1bVVV16tSpHTt2dHR0UKuJDBxxmG4LETjF5OLi4qqqquPHj5eWllIliCRo\nmxQBAKAvGB4e3rx5s0gkMplMXx79TgkODn7//j1CKDc3t7GxkWo5v2GB3HTTpk1dXV16vT4jI0On\n0xHuulKpPHv2rMViIbznr6HT6Xx9fYODg4GWa9EC8wDDbrdLJBIul9vT00OI20aj8fbt2+np6SwW\nKyoqKjU1dWxsjJCeF6WjoyMtLQ0hNDc35+fnZ7FY3DPuEvmqBxgtLS1sNvvGjRu4B7Db7W1tbUKh\nMDAwUCgUtrW12Ww2zOCwsLCuri7cPS+da9euFRYWIoQGBgYEAoEbRnSJRTxACL169UogEIhEIrPZ\n7Ci0Wq3j4+PfbqjT6SQSSXR0dHx8fHl5+eTkpFOFlpYWFot1/fp1HLpdori4+MqVKwih+vr6w4cP\nkz2cqyzuAUJoZmYmPz8/LS3Ncd4LCwsB4MmTJ19WtlgsdXV1mZmZQUFBIpHo6dOn3+gZy9adDCac\nrKys+/fvI4QuX7584cIF8gbCx5I8QP8PD5GRkf39/QihmpqarKwsnU73eZ2hoSGxWMzhcDIzM+vq\n6oxG41J6np6ezsvL2717t1NvBMLj8UZGRhBCRUVFtbW1JI2Cm6V6gNHU1MThcOrr6z8vNBgM5eXl\n27dvZ7FYYrFYLpe7KsJqtYrFYi6Xu+DEWg6zs7OVlZVr1qxZdOWkENc8QAhhNx3FYrHNZnv06JFI\nJAoJCcGCrdVqXY6U2tpaBoNx69at5XTiQCaTFRUVMZnM/fv3Z2Rk8Pn858+fE9Iz4bjsAUJofHw8\nMTExICAgNDT04sWLw8PDRKnp6+uLiIgQi8W47RwbG5NIJDExMXFxcVevXtVqtVh5c3Mzi8VaToK3\nOKYPaPAuevx39PNl1FeJ3inmyx/+6FzztyV4PEAI1dTUJCQkLPOLvyATExMZGRkHDhzALmuXCJYI\n5OTkMBiMryUC2NUZifH/+S00LEUmA7JZ0Xs1enFnvnwxD3A+w1GpVJmZmZ6enoReLwIAMJlMqVS6\nZcuWpKSkly9fLlpfqVSWlJTweLyKigqhUDgyMoIFpy9rRkdHd3Z2qtXqffv2TUxMEK4cZt7Axj3g\n4w9rPCGYB3F/WWI7nB44no+TgZeXl0QiOX/+fGpqakNDw4J1jEZjRUXFrl27UlJSAKC9vb2tre3k\nyZOBgYHf6JnBYNy7dy85OXnnzp0DAwME6w7gwMh/YHbS5Yb4pl1SUtLjx4/xtV06nZ2dHA4Hi/+O\nwt7eXkci0NTUhO/GYm1tLYvFckrwlovJgF79G3X9A/3yN/TyJ2SamS9/+OMCP5+BxwO73R4YGOjS\neo2b0dHRxMREoVD4+vVriUQiEAj4fL5EInn79u0ye5bJZHw+38lgfDgHGLMBDUuR7Mb8RzJi8ujo\nKJvNxtEQH7Gxsenp6T4+PgkJCWVlZQTecXv37t3evXsPHjw4NTWFo7kjEbhz547zMasJPfrr/O9k\nxGR33v41m80ajUYqlWq1Wj8/P4FA4OXlRVTnISEhDx48iIuLS0pKcmlXg0qlKikp2bhxY2lpaW5u\n7tGjRwEABv4JUxqwW8FiBM3PEMBZYm94/h53eqBUKsPDw729vRkMxuDgIOF7UrD4Hx8fv2fPnoqK\niry8vG9UNhqN9fX11dXVL168OH36dGtrq0Ag+HT4D38C9X/hwyh4+kIwD2L/vFQROObguXPnsNuQ\nbuDu3bv5+fkIofHx8fXr15M30LNnz7BIY7fbFzyKJQI5OTl1dXVzc3MEDo1zHmRnZ+NoiG8s92xQ\n3LZtW09Pz7Fjx/r6+iorK/38/ABgcnKyurq6urp6cnKysLBQJpOFhYURPjTd44E790MwmczW1lY2\nm52SktLY2HjmzJnIyMj29vZLly4pFAqxWEyGAYDDA4PBoNfrw8PDyVDzJY59iaReFTrw8vIqLS3N\nzs4uKCjg8Xj9/f3Nzc35+fne3t4kjurq4tXb27t161YCV8NvgF2IYInjoUOHGhoa3DOum3F5Hrhz\nIdJqtf7+/kFBQQBARlJEE/B44LY9Ug6/Z2dntVotn893z7huBo8Hbvs+Ot7aGBoaioiIIPDqjFbQ\nei2i7dtLxOKaBzabTalURkVFkaTGCcecW/XgE2q1ms1mu+2Nxs83rNNuoy5xuOaBO7+PBoNhamqK\ny+XC7zopAjp7MDMzc/PmTQ8PD4SQ3W7/Ha9FHsiV/50jlUoDAgKwx4fuxGQy0ee1esJxzQP3YTaA\nqg3eq8A6Cz+EAjcFQtyUCLgfumbc8n+BPxu2nwGvtTDzFt50rnrgdmbewB+Pg6cPAEAwD4J5VAsi\nEbq+I457n8h3CG3jwUfQPAS9AmxmYETBpn3g8wPVmsiCrh44sHyE151g+BW2nKJaClnQdS1y4O0P\nG/fAh1+p1kEidPUA7z6R7xG6rkX6IXjzy6d9IpuywDeIak1kQVcPVhJ0XYtWEqseUM+qB9TzP3Es\nOUUNfVWDAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=985, label=\"C=C(CS)C(=S)C[C](C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.07944,0.146799,-0.000223569,1.92279e-07,-6.52262e-11,25906.8,40.8148], Tmin=(100,'K'), Tmax=(848.75,'K')), NASAPolynomial(coeffs=[11.3561,0.0596408,-2.74028e-05,5.10317e-09,-3.45985e-13,24484.8,-16.7423], Tmin=(848.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-C=SCsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CdsSsHH) + gauche(Cs(RRRR)) + other(R)\n",
       "+ group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(C=S-CdsCs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsH) +\n",
       "gauche(Ss(CsH)) + other(R) + group(Sd-Cd) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C=C(CS)C(=S)C[C](C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-C=SCsHH = 1\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CdsCs = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.16227766017  kcal/mol\n",
      "==========\n",
      "C=C1CCC1=C(1796)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAADkAAAAqCAIAAACGOGTnAAAABmJLR0QA/wD/AP+gvaeTAAABsUlE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\n",
      "text/plain": [
       "Species(index=1796, label=\"C=C1CCC1=C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.05211,0.0265085,4.9901e-05,-8.1935e-08,3.26935e-11,22474.5,15.5746], Tmin=(100,'K'), Tmax=(967.19,'K')), NASAPolynomial(coeffs=[12.6741,0.0232421,-8.09695e-06,1.5109e-09,-1.11572e-13,18517.9,-45.1481], Tmin=(967.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) +\n",
       "group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(12methylenecyclobutane)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CCC1=C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\t12methylenecyclobutane = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 2\n",
      "\n",
      "Uncertainty dG =  2.30488611432  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)SC(=S)C(=C)C(463)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGMAAAA9CAIAAAA23UBFAAAABmJLR0QA/wD/AP+gvaeTAAAJEUlE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\nYII=\n",
      "text/plain": [
       "Species(index=463, label=\"[CH2]C(C)(C)SC(=S)C(=C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.25097,0.118362,-0.000116474,6.28996e-08,-1.40563e-11,22459.9,38.9758], Tmin=(100,'K'), Tmax=(1064.17,'K')), NASAPolynomial(coeffs=[16.3845,0.052074,-2.30389e-05,4.36603e-09,-3.05465e-13,18706.4,-47.2023], Tmin=(1064.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SCs) +\n",
       "gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)SC(=S)C(=C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(CsRRR) = 3\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.21130814467  kcal/mol\n",
      "==========\n",
      "CCC12[CH]C(C)=C(S1)S2(4833)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAF0AAAAtCAIAAABDMfBVAAAABmJLR0QA/wD/AP+gvaeTAAAHhUlE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\nRK5CYII=\n",
      "text/plain": [
       "Species(index=4833, label=\"CCC12[CH]C(C)=C(S1)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.88704,0.133544,-0.000178043,1.21097e-07,-3.23799e-11,17319.7,-6.13009], Tmin=(100,'K'), Tmax=(918.68,'K')), NASAPolynomial(coeffs=[21.037,0.0337306,-1.50697e-05,2.83047e-09,-1.95911e-13,13107.8,-114.781], Tmin=(918.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsSsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH)\n",
       "+ other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-\n",
       "CsCd) + other(R) + polycyclic(PolycyclicRing) + radical(Allyl_S)\"\"\"), molecule=[Molecule(SMILES=\"CCC12[CH]C(C)=C(S1)S2\"), Molecule(SMILES=\"CCC12C=C(C)[C](S1)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tCs-CsCsSsSs = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "C=C(C)[C]1SCC2(CCC2=C)S1(2153)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAG8AAABFCAIAAADLkC9nAAAABmJLR0QA/wD/AP+gvaeTAAALqklE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\nCd/9yczM3L9/P0JB9/rPmeed/wLx4cwiyjHS3AAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=2153, label=\"C=C(C)[C]1SCC2(CCC2=C)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14052,0.160775,-0.000183076,1.08553e-07,-2.57975e-11,24652,6.83874], Tmin=(100,'K'), Tmax=(1019.93,'K')), NASAPolynomial(coeffs=[24.418,0.0526925,-2.41176e-05,4.64872e-09,-3.28595e-13,19030.6,-126.659], Tmin=(1019.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) +\n",
       "other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "polycyclic(PolycyclicRing) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)=C1SCC2(CCC2=C)S1\"), Molecule(SMILES=\"C=C(C)[C]1SCC2(CCC2=C)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CsCd = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsCsCs = 3\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  3.56195171219  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)C[C](C)C(=S)SC(C)(C)C(1682)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJoAAABACAIAAABtOPkJAAAABmJLR0QA/wD/AP+gvaeTAAALRklE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\n",
      "text/plain": [
       "Species(index=1682, label=\"[CH2]C(=C)C[C](C)C(=S)SC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8001,0.170939,-0.00017447,9.49613e-08,-2.09152e-11,24495.3,50.0817], Tmin=(100,'K'), Tmax=(1093.11,'K')), NASAPolynomial(coeffs=[25.562,0.0634951,-2.70324e-05,5.04187e-09,-3.50126e-13,18076.1,-94.1873], Tmin=(1093.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) +\n",
       "group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +\n",
       "group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) +\n",
       "other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsCs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +\n",
       "other(R) + group(Ss-CsCd) + gauche(Ss(CsR)) + other(R) + group(Ss-CdH) + gauche(Ss(RR)) + other(R) + radical(SJ-Cd) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)CC(C)=C([S])SC(C)(C)C\"), Molecule(SMILES=\"[CH2]C(=C)C[C](C)C(=S)SC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\t\tAllyl_P = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(RRRR) = 4\n",
      "\t\tCd(CsCs) = 2\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsCsCs = 3\n",
      "\t\tCs-CsHHH = 3\n",
      "\t\tSs-CdH = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\n",
      "Uncertainty dG =  4.10030486671  kcal/mol\n",
      "==========\n",
      "C=C(C)C(=S)SC[C](C)C(1063)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHUAAABBCAIAAABgjXxQAAAABmJLR0QA/wD/AP+gvaeTAAAGxElE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\na8mDxsZGoVCYpfHkG+z/h8kt/wEDwPTvpgpa2gAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=1063, label=\"C=C(C)C(=S)SC[C](C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.080112,0.102286,-5.71521e-05,-7.6598e-08,1.02996e-10,22096.3,36.8183], Tmin=(100,'K'), Tmax=(486.64,'K')), NASAPolynomial(coeffs=[7.97622,0.0655264,-3.05912e-05,5.85047e-09,-4.07628e-13,20994.6,0.987201], Tmin=(486.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) + other(R) + group(Cs-CsSsHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +\n",
       "other(R) + group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +\n",
       "group(Ss-C=SCs) + gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C(=S)SC[C](C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tgauche\n",
      "\t\tSs(RR) = 1\n",
      "\t\tCs(CsCsCsR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tCs(Cs(CsCsR)RRR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCs-CsSsHH = 1\n",
      "\t\tCs-CsHHH = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.16227766017  kcal/mol\n",
      "==========\n",
      "C=C1CSC(=C(C)C1)C(C)(C)C(1821)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHAAAABCCAIAAAAAMMW6AAAABmJLR0QA/wD/AP+gvaeTAAAJB0lE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\n",
      "text/plain": [
       "Species(index=1821, label=\"C=C1CSC(=C(C)C1)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11537,0.135739,-8.84243e-05,2.21895e-08,-3.08583e-13,-4865.5,36.4663], Tmin=(100,'K'), Tmax=(1206.55,'K')), NASAPolynomial(coeffs=[27.8639,0.0587286,-2.46267e-05,4.58839e-09,-3.18621e-13,-14211.3,-126.557], Tmin=(1206.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsCs) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) +\n",
       "group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CdsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) +\n",
       "other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + ring(Cyclohexane)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CSC(=C(C)C1)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)CsCsCs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 3\n",
      "\n",
      "Uncertainty dG =  3.54436171969  kcal/mol\n",
      "==========\n",
      "C=[C]C(38)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACoAAAAVCAIAAAC/jet0AAAABmJLR0QA/wD/AP+gvaeTAAACKklE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\nYII=\n",
      "text/plain": [
       "Species(index=38, label=\"C=[C]C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.26571,0.012976,8.77799e-06,-1.46318e-08,5.01178e-12,29371.3,10.2771], Tmin=(100,'K'), Tmax=(1095.64,'K')), NASAPolynomial(coeffs=[4.46557,0.0163913,-6.5704e-06,1.20129e-09,-8.27699e-14,28640.5,2.24362], Tmin=(1095.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)\"\"\"), molecule=[Molecule(SMILES=\"C=[C]C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCds_S = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\tother\n",
      "\t\tR = 3\n",
      "\n",
      "Uncertainty dG =  1.82002747232  kcal/mol\n",
      "==========\n",
      "CC1C=C2[CH]CSC=1S2(5303)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAE8AAAA4CAIAAAAzcTKoAAAABmJLR0QA/wD/AP+gvaeTAAAISUlE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\nW+pKXjN/LbX/A27wc46dMbHTAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5303, label=\"CC1C=C2[CH]CSC=1S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.51005,0.121676,-0.000161836,1.07676e-07,-2.78104e-11,28797.3,-4.16218], Tmin=(100,'K'), Tmax=(956.18,'K')), NASAPolynomial(coeffs=[21.6383,0.024839,-9.92402e-06,1.75938e-09,-1.17809e-13,24370.5,-114.802], Tmin=(956.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CdsSsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) +\n",
       "group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) +\n",
       "other(R) + group(Ss-CdCd) + other(R) + polycyclic(PolycyclicRing) + radical(C=CCJC=C)\"\"\"), molecule=[Molecule(SMILES=\"CC1[CH]C2=CCSC=1S2\"), Molecule(SMILES=\"CC1=CC2=CCS[C]1S2\"), Molecule(SMILES=\"CC1C=C2[CH]CSC=1S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tC=CCJC=C = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-CdsSsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.85043856275  kcal/mol\n",
      "==========\n",
      "C=C1[CH]CC(C)=C(S)S1(2849)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGwAAAA/CAIAAACKHrrDAAAABmJLR0QA/wD/AP+gvaeTAAAJgklE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\ngg==\n",
      "text/plain": [
       "Species(index=2849, label=\"C=C1[CH]CC(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.201544,0.0771917,-3.34406e-05,-1.08686e-08,8.82981e-12,30226.3,28.6752], Tmin=(100,'K'), Tmax=(1078.15,'K')), NASAPolynomial(coeffs=[19.2203,0.0344719,-1.48208e-05,2.85577e-09,-2.04729e-13,24333.3,-74.3927], Tmin=(1078.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R)\n",
       "+ group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CdCd) +\n",
       "other(R) + group(Ss-CdH) + other(R) + ring(Cyclohexane) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1=CCC(C)=C(S)S1\"), Molecule(SMILES=\"C=C1[CH]CC(C)=C(S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.87228132327  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)S[S](1413)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFcAAAAuCAIAAADShxIyAAAABmJLR0QA/wD/AP+gvaeTAAAEYklE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\n",
      "text/plain": [
       "Species(index=1413, label=\"[CH2]C(=C)S[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.87708,0.0434938,-4.30145e-05,2.16603e-08,-4.31138e-12,33739.8,20.0823], Tmin=(100,'K'), Tmax=(1220.89,'K')), NASAPolynomial(coeffs=[11.3164,0.0125671,-5.01681e-06,9.11308e-10,-6.25529e-14,31434.9,-27.3409], Tmin=(1220.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsSs) + gauche(CsOsCdSs) + other(R) + group\n",
       "(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-SsCd) + gauche(Ss(RR)) + other(R) + group(Ss-SsH) + gauche(Ss(RR)) + other(R) + radical(Allyl_P)\n",
       "+ radical(SJ-Ss-Cs)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)S[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 2\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-SsCd = 1\n",
      "\t\tSs-SsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\tother\n",
      "\t\tR = 5\n",
      "\n",
      "Uncertainty dG =  2.17944947177  kcal/mol\n",
      "==========\n",
      "C=C(C)C(=S)S(394)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAD8AAAA2CAIAAAD/MtZAAAAABmJLR0QA/wD/AP+gvaeTAAAFl0lE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\nv3D8BwaY5s8p5TXfAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=394, label=\"C=C(C)C(=S)S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.30573,0.0629992,-7.74814e-05,5.51756e-08,-1.62462e-11,13468.7,22.5241], Tmin=(100,'K'), Tmax=(821.15,'K')), NASAPolynomial(coeffs=[8.61775,0.0273804,-1.24155e-05,2.34997e-09,-1.63172e-13,12267.9,-11.3113], Tmin=(821.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsC=SCs) + gauche(CsOsCdSs) + other(R) +\n",
       "group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-C=SH) + gauche(Ss(RR)) + other(R) + group(Sd-Cd) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C(=S)S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tCs(RRRR) = 1\n",
      "\t\tCsOsCdSs = 2\n",
      "\t\tSs(RR) = 1\n",
      "\tgroup\n",
      "\t\tSd-Cd = 1\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tSs-C=SH = 1\n",
      "\tother\n",
      "\t\tR = 6\n",
      "\n",
      "Uncertainty dG =  2.29128784748  kcal/mol\n",
      "==========\n",
      "[CH2]C(=C)SC1SC(C=C)=CC=1C(5407)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJMAAABNCAIAAAAts8EdAAAABmJLR0QA/wD/AP+gvaeTAAAMmUlE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\n",
      "text/plain": [
       "Species(index=5407, label=\"[CH2]C(=C)SC1SC(C=C)=CC=1C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6657,0.128046,-0.000101206,2.13231e-08,6.0379e-12,39166.7,40.793], Tmin=(100,'K'), Tmax=(970.22,'K')), NASAPolynomial(coeffs=[31.704,0.0273902,-9.0424e-06,1.59601e-09,-1.13744e-13,30565.7,-133.937], Tmin=(970.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) +\n",
       "group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds\n",
       "(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) + other(R) + group(Ss-CdCd) + other(R) +\n",
       "ring(thiophene) + radical(Allyl_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(=C)SC1SC(C=C)=CC=1C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_P = 1\n",
      "\tring\n",
      "\t\tthiophene = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 2\n",
      "\t\tCds-CdsHH = 2\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-Cds(Cds-Cds)Cs = 1\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\n",
      "Uncertainty dG =  3.54436171969  kcal/mol\n",
      "==========\n",
      "[CH2]C1C=C(S)CCC=1S(4522)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHQAAAA5CAIAAABoPpjCAAAABmJLR0QA/wD/AP+gvaeTAAAJRklE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\n",
      "text/plain": [
       "Species(index=4522, label=\"[CH2]C1C=C(S)CCC=1S\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0758191,0.0702859,-5.65889e-06,-4.46175e-08,2.18494e-11,26214.6,28.287], Tmin=(100,'K'), Tmax=(1015.08,'K')), NASAPolynomial(coeffs=[20.7883,0.0316712,-1.30287e-05,2.53915e-09,-1.86573e-13,19732.5,-83.7472], Tmin=(1015.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-Cds\n",
       "(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsH) + other(R)\n",
       "+ group(Ss-CdH) + other(R) + ring(Cyclohexane) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C1C=C(S)CC[C]1S\"), Molecule(SMILES=\"[CH2]C1C=C(S)CCC=1S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCds-Cds(Cds-Cds)H = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "[CH2]C(C)(C)S[S](103)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAEQAAAAzCAIAAAChVjmcAAAABmJLR0QA/wD/AP+gvaeTAAAFgElE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\ngg==\n",
      "text/plain": [
       "Species(index=103, label=\"[CH2]C(C)(C)S[S]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.984143,0.0651095,-6.23322e-05,3.1972e-08,-6.64586e-12,19031.6,24.9675], Tmin=(100,'K'), Tmax=(1153.91,'K')), NASAPolynomial(coeffs=[12.5318,0.0250796,-1.02959e-05,1.90805e-09,-1.32332e-13,16366.7,-32.3963], Tmin=(1153.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: SulfurLibrary + radical(Cs_P) + radical(SJ-Ss-Cs)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C(C)(C)S[S]\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  28\n",
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\t\tSJ-Ss-Cs = 1\n",
      "\n",
      "Uncertainty dG =  2.52487623459  kcal/mol\n",
      "==========\n",
      "C[C]1C(=S)SC2=CCC12(5320)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAFkAAABACAIAAAD+sEyrAAAABmJLR0QA/wD/AP+gvaeTAAAJG0lE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\nAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=5320, label=\"C[C]1C(=S)SC2=CCC12\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.572477,0.103697,-0.000122877,7.61082e-08,-1.88707e-11,29609.2,-3.95447], Tmin=(100,'K'), Tmax=(980.1,'K')), NASAPolynomial(coeffs=[16.6483,0.0334148,-1.53111e-05,2.94036e-09,-2.07092e-13,26233.6,-86.6883], Tmin=(980.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) +\n",
       "other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-\n",
       "CdCd) + other(R) + group(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(SJ-Cd)\"\"\"), molecule=[Molecule(SMILES=\"CC1=C([S])SC2=CCC21\"), Molecule(SMILES=\"C[C]1C(=S)SC2=CCC12\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cd = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)CsH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.8394541729  kcal/mol\n",
      "==========\n",
      "[CH2]C=C1CC(C)=C(S)S1(3539)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAA6CAIAAAA4DzAJAAAABmJLR0QA/wD/AP+gvaeTAAAI0UlE\nQVR4nO2bXUxTyxbHR1QQwStiS6ktyGdFIuVTJVRBa5EHC2pDJSSAV4lEH1ByUYjxQY9yhRiJVUn4\nMPHQqx6l8WrApAHRC4eKBpAg8lHwgIBWRYsg1AK7tF33oRwUpLXQ3VLF3wvTnT3/tebPpntmzbAA\nANAvDMBirhP44ZmnDpaWlm7evBkXqUW4qPxYCIXCxMTEsrIyfORgnlFRUUEikWpqavASnF8OikQi\nBweH6upqHDXnkYNPnz4lkUjl5eX4ys4XB1taWshkcnFxMe7K88LBtra2VatW3b592xjiP7+DXV1d\nq1evLiwsNJL+T+7g27dvPT09c3JyjBfiZ3ZQKpWuW7fuwoULRo3y065JBgYGWCwWh8NJSUkxaqAF\n8DNWFmQy2fbt28PCwrKysowdy4wc7OjoqK2t3bRpE5VKtbCY/R/HyMgIm8328vLKyclZsGABjhlO\nixk5GBkZ2dzcjGFYf3+/q6ur+2RcXV2trKy+K4JhWFRUlLOzc0FBgQnsQ+bjYFdX14YNGzo6OpYv\nXz42Nvb69euXk3nx4sWiRYvcvsHFxWXigVUqlVwud8mSJdevX1+4cKFpMjcXBw8dOmRnZ5eZmant\nBqVS2dPT8/Lly87JWFtbu7m5aZ5ToVBIIBBKSkr0eVrxwiwcfPPmjY+PT1tbm4ODw0z79vb2Trh5\n9uzZ7u5uCoVijCS1YRb1wezs7ISEhFnYhxBydHRcuXIlg8FACFVVVbW3t5vYwamvPKVSKZfLTZmB\nVCotLCw8evTorBW2bdsmFosRQnQ6/fnz5/ilphfjDhYVFalUKoRQeXl5cHDw0NCQyTK4ePFidHQ0\nlUqdtQKVSq2rq0Nz5OD4qo7JZKakpGjaycnJoaGhGIYZdTGkYWBgwN7evrOz0xCRzMzM1NRUAKit\nrQ0ICMApNX0Zd3BwcNDHx4fH4wGAUqmMjIzcv3+/CcJnZGTExcUZKCIUCsPDwwFgeHjYxsZmbGwM\nj9T05Utloaura6IGOTQ0RKfTz58/b9TYMpmMSCS2trYaqCORSIhEoqbt5eXV0tJicGozYFJtprq6\nmkAgPHv2DAC6u7vJZPLdu3eNFzs7O5vD4eAiRSAQ3r17BwB79uy5efMmLpp6MrW6JRAIqFSqRCIB\ngLq6OgKBUFtba4zAw8PDZDK5oaEBFzUmk1lWVgYAGRkZx48fx0VTT6bOZrhcbmJi4s6dO+VyeVBQ\nUG5u7u7duyUSCe5vMD6f7+fn5+fnh4sanU5vbGz8umE6vjVVrVbHxcVxOByVSgUAp0+f9vf3//z5\nM46/NwzDnJ2dnzx5gpfg1atX4+PjAaCnp4dKpeIlqw/T16hHRkZCQkI0fw5qtTo+Pn7Hjh1KpRKv\nqIWFhWFhYXipAUB9fT2dTte0V6xY0dfXh6O4brRW+aVSqYeHR35+PgBgGLZly5a0tDRcQqpUqjVr\n1ty/fx8XNQ2jo6NLly7VzGFDQ0MrKipwFNeNrn2S1tZWIpH48OFDAOjr6/Pw8MjLyzM8ZFFRUUhI\niOE6U/D29m5sbASA5ORkzcTWNHxnp6msrMzBwaG9vR0AxGIxkUh88OCBIfHUarWvr68xdr5jY2Ov\nXbsGAAUFBaZZDmj4/l7dlStX3N3dpVIpAFRWVpJIJI2hM6KyslKjcO/ePTqdrlarZ5GrbjIzM48d\nOwYANTU1QUFBuOtrQ6/dziNHjkyslHk8nre399DQkP4xSktLEUL+/v579+61srJKSkqaZbI6EQqF\nERERACCXy21sbHB87+lGLwdVKlVUVNS+ffs0H3Nzcz98+KDtZoVC0dTUdOPGjbS0tIiICDKZvGzZ\nMgqFEhkZmZeXd/nyZRKJVFRUhE/6XyGRSBwdHTVtGo0mFotxDzEt+u64y2QyX1/fc+fOTbmuVqub\nm5sFAsHJkyfZbLabm5uNjU1gYGB8fDyPxxOJRP39/VO6iMViJyenS5cu4ZD+ZAgEwvv37wGAy+Xe\nunULd/1p0bdGbWtrKxQKg4ODqVSqk5NTfX19a2trS0tLc3OztbV1UFBQYGBgQkKCt7c3jUZbvHix\nDikvL6+qqioWi6VQKFJTU3FYFfyNpj7IYrE0jZiYGBzFtTIjv0UikaWlpbu7O4fDOXXq1J07dzo7\nO2f3Wnj16hWNRktPT59FX20IBALNhKa4uJjJZOKorIO5PDfT29tLp9PxmqhP8OjRo4CAAAsLi9jY\n2KamJnzFv2WOTx719/dv3Ljx4MGDmjW4gdTX17NYLFdXV4FAMDg4yOPxKBQKg8EwcA6rm7k/u/Xp\n0ycGgxEXF2dIbbmjo4PL5ZJIpPz8/K/3JzAM4/P5np6eDAajpKQEj3ynMvcOAoBcLg8PD4+JiVEo\nFDPt29vbm5SUZG9vn5WVJZPJpr1HoVDw+fy1a9f6+fkJBAJ85/Nm4SAAjI6O7tq1i81mj4yM6Nll\ncHAwPT3dzs7u8OHDOuanE6hUqpKSkvXr1/v4+PD5fLym3ObiIABgGBYdHb1169bvbhNiGJaVlUUk\nErlc7iyWmOXl5SEhIW5ubvn5+ZOeekwG4jvw+DxUnYGGq9D3t3LlqakSX10xIwcBQKlUnjlzRqVS\naRuMWq0WCAQ0Go3JZBq4/SASidhstouLi6aCBwDQ+B/oKAPsM6iUMNANz2+MX/+BHPyClsEcOHAg\nICAAx/8JaWhoOHHixPgH0b9BOd3j/0M6qGUwjx8/NkZdZ5yG3+EvIQx/nHpdp4NmcXZrGp4VIlsS\nomxE1vamC6qQo55K9LEdqRTInobcw5HlMoQQ+vO3aW4OO6n5aa4OahuMaRiTo1fV6PNb5PtPhBD6\n87cJv8b56oq5nuW3tEGeO1Dwv9CGZGRpi8T/NWn0xTbIZQuSvdXnXnN1cIKZDMZQmv9An3qQWonG\nhlFPFbJdpU8nsziBOQ3NfyAqA/2DglQK9PqxnoMxFPJ61P0/JHuDFlohu9Vo7W59Opnr9+DHv9Dr\nR18G4x6BrJbPdU7TY64O/jiY/feg2fPLQUP55aCh/B9xaWmlm4wElwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=3539, label=\"[CH2]C=C1CC(C)=C(S)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.299166,0.0790065,-3.70857e-05,-1.47319e-08,1.2836e-11,29025.1,31.7216], Tmin=(100,'K'), Tmax=(991.4,'K')), NASAPolynomial(coeffs=[21.1511,0.0267331,-9.84921e-06,1.82173e-09,-1.31037e-13,23087.6,-80.0726], Tmin=(991.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CdsCsSsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group\n",
       "(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) +\n",
       "group(Ss-CdH) + other(R) + ring(2,3-dihydrothiophene) + radical(CsJ-CsCdSs)\"\"\"), molecule=[Molecule(SMILES=\"C=C[C]1CC(C)=C(S)S1\"), Molecule(SMILES=\"[CH2]C=C1CC(C)=C(S)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCsJ-CsCdSs = 1\n",
      "\tring\n",
      "\t\t2,3-dihydrothiophene = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CdsCsSsH = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tSs-CdH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  2.8173569174  kcal/mol\n",
      "==========\n",
      "[CH2]C1(CSC(C)(C)C)CS1(785)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGwAAAA5CAIAAABcR1neAAAABmJLR0QA/wD/AP+gvaeTAAAIhUlE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\nUBDUR2w6X1efuEX5H36kmPVLTqgMAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=785, label=\"[CH2]C1(CSC(C)(C)C)CS1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1561,0.126174,-0.000113322,5.30223e-08,-9.97033e-12,15050.7,40.2122], Tmin=(100,'K'), Tmax=(1275.7,'K')), NASAPolynomial(coeffs=[23.6534,0.045247,-1.81662e-05,3.29459e-09,-2.25107e-13,8465.68,-90.588], Tmin=(1275.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsCsSs) + other(R) + group(Cs-CsSsHH) + other(R) + group(Cs-CsSsHH) +\n",
       "other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Ss-CsCs) +\n",
       "other(R) + group(Ss-CsCs) + other(R) + ring(thiirane) + radical(Cs_P)\"\"\"), molecule=[Molecule(SMILES=\"[CH2]C1(CSC(C)(C)C)CS1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tCs_P = 1\n",
      "\tring\n",
      "\t\tthiirane = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tSs-CsCs = 2\n",
      "\t\tCs-CsSsHH = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\n",
      "Uncertainty dG =  3.22102468168  kcal/mol\n",
      "==========\n",
      "C=C1CCC(C)=C(SC[C](C)C)S1(2893)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAIQAAAA+CAIAAABldyTjAAAABmJLR0QA/wD/AP+gvaeTAAAK70lE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\neDXxf9MZdjl1UnlCAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=2893, label=\"C=C1CCC(C)=C(SC[C](C)C)S1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.93166,0.138476,-0.000109928,4.77456e-08,-8.9852e-12,23223.9,42.3743], Tmin=(100,'K'), Tmax=(1197.08,'K')), NASAPolynomial(coeffs=[15.49,0.0802624,-3.69842e-05,7.12228e-09,-5.01401e-13,19052.9,-44.8089], Tmin=(1197.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-\n",
       "CsSsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +\n",
       "group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CsCd) + other(R) + group(Ss-CdCd) + other(R) +\n",
       "ring(Cyclohexane) + radical(Tertalkyl)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CCC(C)=C(SC[C](C)C)S1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tTertalkyl = 1\n",
      "\tring\n",
      "\t\tCyclohexane = 1\n",
      "\tother\n",
      "\t\tR = 13\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsCsCsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 1\n",
      "\t\tCs-CsHHH = 2\n",
      "\t\tSs-CsCd = 1\n",
      "\n",
      "Uncertainty dG =  3.75  kcal/mol\n",
      "==========\n",
      "C=C(C)C([S])(SC(C)(C)C)C(C)(C)C(482)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAABGCAIAAAC4+tZ5AAAABmJLR0QA/wD/AP+gvaeTAAAKV0lE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\nqCyHC6FQ2NTU5Ovru1QB6M5S2vQn4n/prljpAMkjPwAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=482, label=\"C=C(C)C([S])(SC(C)(C)C)C(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.6246,0.182238,-0.000155232,6.89266e-08,-1.24875e-11,-6960.28,52.8867], Tmin=(100,'K'), Tmax=(1302.4,'K')), NASAPolynomial(coeffs=[30.0971,0.0755996,-3.24161e-05,6.06047e-09,-4.20246e-13,-16004.7,-123.799], Tmin=(1302.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + gauche(Cs(CsCsCsCs)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group\n",
       "(Cs-CsCsCsCs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) +\n",
       "other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsCs)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +\n",
       "gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-\n",
       "CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ss-CsCs) + gauche(Ss(CsCs)) + other(R) + group(Ss-CsH)\n",
       "+ gauche(Ss(CsH)) + other(R) + radical(SJ-Cs)\"\"\"), molecule=[Molecule(SMILES=\"C=C(C)C([S])(SC(C)(C)C)C(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tSJ-Cs = 1\n",
      "\tgauche\n",
      "\t\tCs(CsRRR) = 3\n",
      "\t\tSs(CsH) = 1\n",
      "\t\tSs(CsCs) = 1\n",
      "\t\tCs(Cs(CsCsCs)RRR) = 3\n",
      "\t\tCsOsCdSs = 1\n",
      "\t\tCs(CsCsCsCs) = 1\n",
      "\t\tCs(RRRR) = 3\n",
      "\t\tCd(CsCs) = 1\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-CsHHH = 6\n",
      "\t\tSs-CsCs = 1\n",
      "\t\tSs-CsH = 1\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tother\n",
      "\t\tR = 14\n",
      "\n",
      "Uncertainty dG =  4.38035386698  kcal/mol\n",
      "==========\n",
      "C=CC12C=C(C1)C(=S)S2(5862)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAAAyCAIAAAAoSZmuAAAABmJLR0QA/wD/AP+gvaeTAAAIp0lE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\nAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(index=5862, label=\"C=CC12C=C(C1)C(=S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.260124,0.0872805,-8.02941e-05,3.62188e-08,-6.47731e-12,25897.9,-4.70819], Tmin=(100,'K'), Tmax=(1341.69,'K')), NASAPolynomial(coeffs=[20.1922,0.0263061,-1.21258e-05,2.34725e-09,-1.66009e-13,20409.7,-109.391], Tmin=(1341.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsCs) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsC=SCs) + other(R) + group(Cds-\n",
       "CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(C=S-CsSs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-C=SCs) + other(R) + group(Sd-\n",
       "Cd) + other(R) + polycyclic(PolycyclicRing)\"\"\"), molecule=[Molecule(SMILES=\"C=CC12C=C(C1)C(=S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tC=S-CsSs = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCds-CdsC=SCs = 1\n",
      "\t\tSs-C=SCs = 1\n",
      "\t\tCds-CdsCsH = 1\n",
      "\t\tCs-CsCsCsCs = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.79508497187  kcal/mol\n",
      "==========\n",
      "C=C1CC[CH]C2=CC(C)=C(S1)S2(6308)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGIAAABFCAIAAAA+bqTXAAAABmJLR0QA/wD/AP+gvaeTAAALhElE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\nYII=\n",
      "text/plain": [
       "Species(index=6308, label=\"C=C1CC[CH]C2=CC(C)=C(S1)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.68743,0.141308,-0.000148555,7.99536e-08,-1.70273e-11,34836.2,10.1935], Tmin=(100,'K'), Tmax=(1142.92,'K')), NASAPolynomial(coeffs=[26.0027,0.0408981,-1.67733e-05,3.08513e-09,-2.13219e-13,28278.1,-132.053], Tmin=(1142.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +\n",
       "other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsSs) + other(R) + group(Cds-CdsCsSs) + other(R) + group\n",
       "(Cds-CdsCsH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) + other(R) + group(Ss-CdCd) + other(R) + group(Ss-CdCd) + other(R) +\n",
       "polycyclic(PolycyclicRing) + radical(C=CCJC=C)\"\"\"), molecule=[Molecule(SMILES=\"C=C1CCC=C2[CH]C(C)=C(S1)S2\"), Molecule(SMILES=\"C=C1CCC=C2C=C(C)[C](S1)S2\"), Molecule(SMILES=\"C=C1CC[CH]C2=CC(C)=C(S1)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tC=CCJC=C = 1\n",
      "\tother\n",
      "\t\tR = 12\n",
      "\tgroup\n",
      "\t\tSs-CdCd = 2\n",
      "\t\tCs-(Cds-Cds)CsHH = 2\n",
      "\t\tCds-CdsHH = 1\n",
      "\t\tCs-(Cds-Cds)(Cds-Cds)HH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-(Cds-Cds)HHH = 1\n",
      "\t\tCds-CdsCsSs = 2\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  3.54436171969  kcal/mol\n",
      "==========\n",
      "CCC12[CH]C(C1)=C(S)S2(5081)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGsAAAA0CAIAAAACBVF5AAAABmJLR0QA/wD/AP+gvaeTAAAH9UlE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\nQmCC\n",
      "text/plain": [
       "Species(index=5081, label=\"CCC12[CH]C(C1)=C(S)S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45171,0.11419,-0.000122729,6.6144e-08,-1.39931e-11,17988.2,-2.32749], Tmin=(100,'K'), Tmax=(1154.72,'K')), NASAPolynomial(coeffs=[23.1485,0.0289712,-1.20255e-05,2.22872e-09,-1.54919e-13,12307.1,-124.548], Tmin=(1154.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-\n",
       "Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Ss-CsCd) + other(R) + group\n",
       "(Ss-CdH) + other(R) + polycyclic(PolycyclicRing) + radical(Allyl_S)\"\"\"), molecule=[Molecule(SMILES=\"CCC12[CH]C(C1)=C(S)S2\"), Molecule(SMILES=\"CCC12C=C(C1)[C](S)S2\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tradical\n",
      "\t\tAllyl_S = 1\n",
      "\tother\n",
      "\t\tR = 9\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 1\n",
      "\t\tCs-CsCsHH = 1\n",
      "\t\tSs-CsCd = 1\n",
      "\t\tCs-(Cds-Cds)CsHH = 1\n",
      "\t\tCds-CdsCsCs = 2\n",
      "\t\tCs-CsHHH = 1\n",
      "\tpolycyclic\n",
      "\t\tPolycyclicRing = 1\n",
      "\n",
      "Uncertainty dG =  2.82842712475  kcal/mol\n",
      "==========\n",
      "CC(C)(C)SSC(C)(C)C(50)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAGYAAAAtCAIAAADTIomaAAAABmJLR0QA/wD/AP+gvaeTAAAG/ElE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\nN0fieCkpKfH5fImPx1z9/xf4G21JmdCzMDoaAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(index=50, label=\"CC(C)(C)SSC(C)(C)C\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.43555,0.140783,-0.000132926,6.79769e-08,-1.42624e-11,-28735.2,37.6176], Tmin=(100,'K'), Tmax=(1135.41,'K')), NASAPolynomial(coeffs=[20.7296,0.0591736,-2.51111e-05,4.67275e-09,-3.23806e-13,-33995.6,-77.0831], Tmin=(1135.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsCsCsSs) + gauche(Cs(RRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-\n",
       "CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ss-\n",
       "SsCs) + gauche(Ss(RR)) + other(R) + group(Ss-SsCs) + gauche(Ss(RR)) + other(R)\"\"\"), molecule=[Molecule(SMILES=\"CC(C)(C)SSC(C)(C)C\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Group additivity:\n",
      "\tgauche\n",
      "\t\tSs(RR) = 2\n",
      "\t\tCs(RRRR) = 2\n",
      "\t\tCs(CsRRR) = 6\n",
      "\tgroup\n",
      "\t\tCs-CsCsCsSs = 2\n",
      "\t\tCs-CsHHH = 4\n",
      "\t\tSs-SsCs = 1\n",
      "\tother\n",
      "\t\tR = 10\n",
      "\n",
      "Uncertainty dG =  3.54436171969  kcal/mol\n",
      "==========\n",
      "S2(12)\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAACMAAAARCAIAAADYCYKoAAAABmJLR0QA/wD/AP+gvaeTAAABK0lE\nQVQ4jd2UsUrDUBSG/1ptMVoMdbNIJIVCcHB0kIBDxCdIXJ3yND5BFkHoQ0gRHBSnIOokam0tupWA\nJohpw3EolN4r90AGM/Tbzh2+n3PuubdERCiEhWJi5jRpUajSGN0Ooi7G36g1sLmH9VY+H2OgWe7O\n6PmcfmLKxhT16L5NeVEbxJ4+B9g+QrkCALoB3Zgce57Hd+I4ju/7jOHP9FY38HqBxi6W67PHruvy\nSaZp8gYAJeE9pQn6lxg+IktRb6F5gEqNz5BRG8SkKaMEb9eIP7BzDCAIAt5vWZZt24wB8vSmLK1g\nax83J5MqDEM+SdM0OUk0ANLuPbQp6lE2ojShlw7dnubePbVBnN7wCYMrfL2jXIVuoHmI6hrfjYza\noLinf2Ae/73ikn4BB5ApUSjX3wMAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(index=12, label=\"S2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.36897,0.00175302,1.56352e-06,-4.3717e-09,2.08991e-12,22623.7,7.31242], Tmin=(100,'K'), Tmax=(925.37,'K')), NASAPolynomial(coeffs=[4.54002,-0.000390141,3.06207e-07,-5.72878e-11,3.43918e-15,22282,1.07837], Tmin=(925.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), molecule=[Molecule(SMILES=\"S=S\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Thermo Library:  15\n",
      "\n",
      "Uncertainty dG =  2.0  kcal/mol\n"
     ]
    }
   ],
   "source": [
    "for species, source in uncertainty.speciesSourcesDict.iteritems():\n",
    "    print '=========='\n",
    "    print species\n",
    "    display(species)\n",
    "    if 'Library' in source:\n",
    "        print 'Thermo Library: ', source['Library']\n",
    "    if 'QM' in source:\n",
    "        print 'QM: ', source['QM']\n",
    "    if 'GAV' in source:\n",
    "        print 'Group additivity:'\n",
    "        for groupType, groupList in source['GAV'].iteritems():\n",
    "            print '\\t', groupType\n",
    "            for group, weight in groupList:\n",
    "                print '\\t\\t', group, '=', weight\n",
    "                \n",
    "    spcIndex = uncertainty.speciesList.index(species)    \n",
    "    print ''\n",
    "    print 'Uncertainty dG = ', uncertainty.thermoInputUncertainties[spcIndex], ' kcal/mol'"
   ]
  }
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