pathway_analyzer.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "from IPython.display import display\n",
    "\n",
    "import rmgpy\n",
    "from rmgpy.data.rmg import RMGDatabase\n",
    "from rmgpy.data.kinetics import TemplateReaction, DepositoryReaction\n",
    "from rmgpy.kinetics import KineticsData\n",
    "from rmgpy.rmg.model import CoreEdgeReactionModel\n",
    "from rmgpy.species import Species\n",
    "from rmgpy.thermo.thermoengine import submit"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "databasePath = rmgpy.settings['database.directory']\n",
    "\n",
    "database = RMGDatabase()\n",
    "database.load(\n",
    "    path = databasePath,\n",
    "    thermoLibraries = ['primaryThermoLibrary'], # can add if desired\n",
    "    reactionLibraries = [], # can add if desired\n",
    "    kineticsFamilies = 'default',\n",
    "    kineticsDepositories = ['training'],\n",
    ")\n",
    "\n",
    "for family in database.kinetics.families.itervalues():\n",
    "    family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)\n",
    "    family.fillKineticsRulesByAveragingUp(verbose=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def find_reactions(reactant, product, n, radicals):\n",
    "    \"\"\"Find reactions that give the desired products.\"\"\"\n",
    "    reaction_list = []\n",
    "    \n",
    "    # Generate reactions\n",
    "    if n == 1:\n",
    "        # Unimolecular\n",
    "        reaction_list.extend(database.kinetics.generate_reactions([reactant], [product]))\n",
    "    elif n == 1.5:\n",
    "        # Unimolecular with radical\n",
    "        reaction_list.extend(database.kinetics.generate_reactions([reactant], [product, Species().fromSMILES('[H]')]))\n",
    "    elif n == 2:\n",
    "        # Bimolecular with radical\n",
    "        for rad in radicals:\n",
    "            reaction_list.extend(database.kinetics.generate_reactions([reactant, rad[0]], [product, rad[1]]))\n",
    "    \n",
    "    return reaction_list"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "pathways = [\n",
    "    ('c1ccccc1CCCCCC', 'c1ccccc1[CH]CCCCC', 2),\n",
    "    ('c1ccccc1[CH]CCCCC', 'c1ccccc1C=CCCCC', 2),\n",
    "    ('c1ccccc1C=CCCCC', 'c1ccccc1C=CCCC[CH2]', 2),\n",
    "    ('c1ccccc1C=CCCC[CH2]', 'c1ccccc1C1[CH]CCCC1', 1),\n",
    "    ('c1ccccc1C1[CH]CCCC1', 'c1ccccc1C1=CCCCC1', 2),\n",
    "    ('c1ccccc1C1[CH]CCCC1', 'c1ccccc1C1=CCCCC1', 1.5),\n",
    "]\n",
    "\n",
    "radicals = [\n",
    "    ('[H]', '[H][H]'),\n",
    "]\n",
    "\n",
    "T = 450 + 273.15\n",
    "\n",
    "#print 'Selected Species:'\n",
    "\n",
    "pathway_list = []\n",
    "for r, p, n in pathways:\n",
    "    pathway_list.append((Species().fromSMILES(r), Species().fromSMILES(p), n))\n",
    "    \n",
    "#print 'Selected Radical Pool:'\n",
    "\n",
    "rad_list = []\n",
    "for a, b in radicals:\n",
    "    rad_list.append((Species().fromSMILES(a), Species().fromSMILES(b)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Searching for reactions for Step 1...\n",
      "Found 2 reactions.\n",
      "Evaluating thermo and kinetics...\n",
      "Adding to model core...\n",
      "Results for step 1:\n",
      "From:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJwAAAAxCAIAAACgWFcqAAAABmJLR0QA/wD/AP+gvaeTAAAJMklE\nQVR4nO2ceUwTTxvHCyi2ComUo1e63BRRRIRoo6hcUZEKIYRgBCLGpCQkQsTIavgDgyaufxjReKSE\nI0pSSQkQRPEAiSLKJXeAcIZLsEWUQoGWlu77x/ju218pUEoL/fnu56+d7ezzTPrtzDMzz2xNUBQl\n4PxdmG51A3D0Dy6q0dHV1ZWcnEwika5fv65UKnWwgItqLEgkkqysLF9fXw6HQ6fTm5qaWlpaAgMD\nhULhum2hOFtNc3Mzl8slk8lRUVEVFRVLS0vgvkKhSE9PhyCotrZ2XQZxUbcMiUTC4/F8fHwcHBwQ\nBBkfH8c+EolEzc3N4LqsrIxCoWRmZmpvGRd1C2htbdXYNTHa29sZDAaPxwPFvr6+/fv3x8XFzc3N\naWMfF3XzmJubA10TgiAEQb5//75KZaFQGBAQcO7cOYlEgqLowsLCxYsXvb29BwcH13SEi7oZtLe3\nr941NSKXy2EYdnd37+zsBHd4PB6NRnv79u3qD+KiGpD5+XnQNZlMJoIgY2NjOhjh8/lUKrWwsBAU\nGxsbHRwcYBhe5ZeBi2pAbG1tDx069Pz584WFhY3YaWtrc3FxSUpKWlxcRFF0cnIyODg4NDT0169f\nGuvjohoKuVxOJBKlUqlerInF4oiIiOPHj09MTKD/Xe24ubm1t7cvr4yLaigGBgbs7e3BdWpqKuhk\nG0GpVCIIAkHQ169fwZ3S0lIqlZqXl6dWExfVULx79y4oKAhFUYlEQiKRtJwcrUl5ebmdnR2CIKDY\n09Ozb98+Lpcrk8mwOvg2oaHo7+93cXEhEAiDg4OOjo6mpvr5qkNCQhobG4uKimJjY+fn593c3Gpr\na8VicVBQ0MTEBKjzx5NYLNaLSxyMgYEBZ2dngoq6+gKCoOrq6h07dhw5cmRgYMDCwuLFixdnzpzx\n8PDo6uoiYKL6+PhkZGTolhPA0QimZX9/v6urq36NE4nE7OzsmJgYPz+/yspKExOTGzdumJqa7tq1\ni4CJWldXV1NTo2NOAEcTmKhYl9UvJiYm165d4/P59fX1BAJBLBbLZDIIgggElSwNmCUzmUxscoWj\nM0tLSyQSCWzVBgYGvn//3tAem5qaPD09wfX/oreZmdnNmzcfP34cERHx4MEDvf+y/q8YGxsjk8k7\nd+4kGCCmakR1kFefkp09e/bz5885OTlgcmXopvytYEJKpVKRSPRnVNwUjwSNJx9cXV3r6+u3b98O\nJlf69d3T03P16lVLS8vCwkL9WjYqBgYGsPWMvb29mZnZJnjEIrfmxROJRMrLy0tMTGSz2SUlJRt3\nKZPJCgoKAgIC/P39zc3Ni4uL09PTExISFhcXN27cCDHcemYl/uFo9fBbU1PDYDBgGFYoFLoF8JUS\nwjMzM5GRkb6+vsPDw7pZNmYiIyMFAgGKovfu3UtOTt4Ej3Q6Hfsm194mFIlEQUFBAQEBQqFQex/a\nJISVSmVmZiaNRqusrNTe8r8CLy8vcB4lMTHx4cOHhnanthOp1d4vyNYymcy6uro1K4OEsLW1tZYJ\n4Y8fPzIYDARBlEqlNo0xfpRKpYWFxezsLIqiJ0+eLC8vN7THtrY2Dw8PrLiODf3S0lI7O7uVTkBh\nXVOHhPDo6CibzQ4PD5+entb+KW1YXFwUCATu7u6bufgeHx+nUCjg2snJqbe319Aei4qKwsLCsOL6\nsjQgJ6B2Aqqjo4PL5VpZWXE4nIqKCt2ir1QqTUpKYrFY2NGNDTI0NJSWlkaj0fz9/VNSUmxsbHJy\ncvRieU2qq6uPHj2KoqhMJiMSiXK53NAe7969m5KSghXXnXqbnZ2Njo729vbu7OwEXdPOzg6G4b6+\nvo03Lj8/n0KhYEc3dEAmkz179mz5gNHX1+fp6RkTE6PlgbyNkJube+HCBRRFe3p6nJ2dDe0ORVEu\nl/vkyROsqEs+ValU3r5929zcnM1m5+Xl6fdram1tBUc31vsDHxwchGGYTqeDWL58wFhYWIiPj/fy\n8urv79dfezWQlpaWkZGBoujr169PnTplUF8AtZ1I3ZPkhgsV4OjGiRMnfvz4sWZluVwuEAiCg4Op\nVCoMw2sKxuPxbGxsSkpK9NRYDURHR/P5fBRFs7KyLl++bDhHGBAEqR4dNdKTD+Dohr29/SpvHAwP\nD8MwzGAwgoODBQKBaup/dbDFt75OI6gyNDREJpPBj0Yul2vfKp1ZWFggEomqI5ORigqoqqpiMplq\n822FQgG6JoVCgWFYtwFDJBIFBgaGhIRMTU3ppakKheLly5ehoaHW1tYeHh5UKrW6ulovlteks7OT\nxWKp3jFqUVEUHRkZOXz4MJhvC4VCBEFcXFxA19zgQT2w+IYgqKGhYSN2QCynUqmqA8anT5/odHp6\nerohBgM1SktLQ0NDVe8Yu6gois7NzcXGxtJoNAqFkpCQ0NTUpEfjfD7f2to6Ozt7vQ9isdzW1haG\n4Z6eHrUKY2NjbDabw+H8/v1bT43VzPKdyH+BqID79+/PzMwYwnJ3d/eePXvUDuStAojldDp9zQED\nLL5dXV07Ojr01151lu9E/mtENShYdmFoaGilOlgst7a2hmG4q6tLS+P5+fl2dnYFBQV6aqx6q3x9\nfcvKylRv4qL+Acy3KRRKRUWF2kcgljs7O3t7e/N4PB0GjJaWFicnJy6Xu/Ej3Rjj4+O3bt2CIAiC\noO7ubtWPcFH/QVVVFZ1OB9kFpVJZUVERFRVlZWXF5XK/ffu2EctTU1OnT58+duyY6svFOrBmLEdx\nUZfT29vr6enp5+d38OBBR0fHO3fuaLMHog1gMGAymV++fNHhce1jOS6qBiQSSVhYWGlpqSEWJK9e\nvbK1tcXem1iTVWL59PT0o0ePnj59qvYILuoWAF73P3/+PHhLfCVEItFKsbyhoeHSpUu7d++Oiopa\nHhdwUbcG8Lq/xuzCKrF8cnISQRA3NzdPT08ej7dS+hkXdSsB2YXi4mJQ/PnzJ4IgLBZruWbrmrLh\nom4xHz58oFKpV65cSUxMJJPJ4eHhb968wWL51NQUgiDu7u579+7l8Xhabk7hom49IyMjLBYrNTV1\ndHQUuwm6pqWlZVxc3HpXUyYo/i+ixsTs7Gxubm5WVpZUKuVyufHx8RQKZb1GcFGNiwMHDtBotISE\nBA6Hs23bNt2M4KL+hfwHgP/Is9qRGJMAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCCCc1ccccc1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "To:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJwAAAAxCAIAAACgWFcqAAAABmJLR0QA/wD/AP+gvaeTAAAJTklE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\nTkSuQmCC\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions:\n"
     ]
    },
    {
     "data": {
      "image/png": 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oXDKV9vb2y5cvq6urYzAYDw8PVVXVkJCQhSnfVF1dbW9vX19fDxz29/fr6+uXl5fDWz3l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\n",
      "text/plain": [
       "TemplateReaction(index=1, reactants=[Species(index=1, label=\"CCCCCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64117,0.102609,-1.8898e-05,-3.87628e-08,1.91359e-11,-10259,42.229], Tmin=(100,'K'), Tmax=(1064.52,'K')), NASAPolynomial(coeffs=[20.8333,0.0627648,-2.56053e-05,4.79934e-09,-3.38488e-13,-17571.2,-79.473], Tmin=(1064.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-87.1386,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(706.73,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-87.1386,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCCCc1ccccc1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\")], molecularWeight=(162.271,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment=\"\"\"Exact match found for rate rule [C/H2/CdCs;H_rad]\n",
       "Euclidian distance = 0\n",
       "Multiplied by reaction path degeneracy 2.0\n",
       "family: H_Abstraction\"\"\"), duplicate=True, degeneracy=2.0, pairs=[(Species(index=1, label=\"CCCCCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64117,0.102609,-1.8898e-05,-3.87628e-08,1.91359e-11,-10259,42.229], Tmin=(100,'K'), Tmax=(1064.52,'K')), NASAPolynomial(coeffs=[20.8333,0.0627648,-2.56053e-05,4.79934e-09,-3.38488e-13,-17571.2,-79.473], Tmin=(1064.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-87.1386,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(706.73,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-87.1386,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCCCc1ccccc1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\")], molecularWeight=(162.271,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='H_Abstraction', template=['C/H2/CdCs', 'H_rad'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  5.23565161052\n"
     ]
    },
    {
     "data": {
      "image/png": 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      "text/plain": [
       "TemplateReaction(index=2, reactants=[Species(index=1, label=\"CCCCCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64117,0.102609,-1.8898e-05,-3.87628e-08,1.91359e-11,-10259,42.229], Tmin=(100,'K'), Tmax=(1064.52,'K')), NASAPolynomial(coeffs=[20.8333,0.0627648,-2.56053e-05,4.79934e-09,-3.38488e-13,-17571.2,-79.473], Tmin=(1064.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-87.1386,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(706.73,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-87.1386,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCCCc1ccccc1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\")], molecularWeight=(162.271,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.218,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [C/H2/CbCs;H_rad]\n",
       "Euclidian distance = 0\n",
       "Multiplied by reaction path degeneracy 2.0\n",
       "family: H_Abstraction\"\"\"), duplicate=True, degeneracy=2.0, pairs=[(Species(index=1, label=\"CCCCCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64117,0.102609,-1.8898e-05,-3.87628e-08,1.91359e-11,-10259,42.229], Tmin=(100,'K'), Tmax=(1064.52,'K')), NASAPolynomial(coeffs=[20.8333,0.0627648,-2.56053e-05,4.79934e-09,-3.38488e-13,-17571.2,-79.473], Tmin=(1064.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-87.1386,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(706.73,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-87.1386,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCCCc1ccccc1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCCCC1C=CC=CC=1\")], molecularWeight=(162.271,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='H_Abstraction', template=['C/H2/CbCs', 'H_rad'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  4.96175430751\n",
      "Searching for reactions for Step 2...\n",
      "Found 2 reactions.\n",
      "Evaluating thermo and kinetics...\n",
      "Adding to model core...\n",
      "Results for step 2:\n",
      "From:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJwAAAAxCAIAAACgWFcqAAAABmJLR0QA/wD/AP+gvaeTAAAJTklE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\nTkSuQmCC\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "To:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJwAAAAxCAIAAACgWFcqAAAABmJLR0QA/wD/AP+gvaeTAAAJpUlE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\nRfn7++/YsUMxI4So/0H+Av5EkCLfINjhAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=Cc1ccccc1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions:\n"
     ]
    },
    {
     "data": {
      "image/png": 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apqWldXd3g7VDBIfFYh0/fnzlypU5OTlCVC4ZT1tb2+nTpw0MDHA4XGBgoK6u7uHDh4Hy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\nYwxTolMf9wAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "TemplateReaction(index=3, reactants=[Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=5, label=\"CCCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41912,0.0983199,-1.93974e-05,-3.81256e-08,1.94454e-11,2705.44,40.1748], Tmin=(100,'K'), Tmax=(1045.99,'K')), NASAPolynomial(coeffs=[20.9879,0.056652,-2.27702e-05,4.25824e-09,-3.01006e-13,-4390.12,-80.4446], Tmin=(1045.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.7229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(20.7229,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")], molecularWeight=(160.255,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(68282.9,'m^3/(mol*s)'), n=0.595, Ea=(1.06692,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd]\n",
       "Euclidian distance = 1.0\n",
       "Multiplied by reaction path degeneracy 2.0\n",
       "family: Disproportionation\"\"\"), duplicate=True, degeneracy=2.0, pairs=[(Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=5, label=\"CCCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41912,0.0983199,-1.93974e-05,-3.81256e-08,1.94454e-11,2705.44,40.1748], Tmin=(100,'K'), Tmax=(1045.99,'K')), NASAPolynomial(coeffs=[20.9879,0.056652,-2.27702e-05,4.25824e-09,-3.01006e-13,-4390.12,-80.4446], Tmin=(1045.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.7229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(20.7229,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")], molecularWeight=(160.255,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='Disproportionation', template=['H_rad', 'C/H2/Nd_Csrad/H/Cd'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  6.45848883328\n"
     ]
    },
    {
     "data": {
      "image/png": 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tMzIyuru7wdohgsNisU6cOLFy5cq8vDwhKpeMp62t7cyZMwYGBjgcLjAwUE9P78iRI0D5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\nD6Y3DFxAAPXYAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "TemplateReaction(index=4, reactants=[Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=5, label=\"CCCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41912,0.0983199,-1.93974e-05,-3.81256e-08,1.94454e-11,2705.44,40.1748], Tmin=(100,'K'), Tmax=(1045.99,'K')), NASAPolynomial(coeffs=[20.9879,0.056652,-2.27702e-05,4.25824e-09,-3.01006e-13,-4390.12,-80.4446], Tmin=(1045.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.7229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(20.7229,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")], molecularWeight=(160.255,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment=\"\"\"Exact match found for rate rule [H_rad;C/H2/Nd_Csrad]\n",
       "Euclidian distance = 0\n",
       "Multiplied by reaction path degeneracy 2.0\n",
       "family: Disproportionation\"\"\"), duplicate=True, degeneracy=2.0, pairs=[(Species(index=4, label=\"CCCCC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90471,0.111851,-5.11563e-05,-5.81635e-09,8.18503e-12,6641.27,39.6035], Tmin=(100,'K'), Tmax=(1090.63,'K')), NASAPolynomial(coeffs=[20.8856,0.0601746,-2.39704e-05,4.39239e-09,-3.04371e-13,-227.685,-81.0242], Tmin=(1090.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(681.787,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(53.3246,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC[CH]c1ccccc1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCCCCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC[CH]C1C=CC=CC=1\")], molecularWeight=(161.263,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=5, label=\"CCCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41912,0.0983199,-1.93974e-05,-3.81256e-08,1.94454e-11,2705.44,40.1748], Tmin=(100,'K'), Tmax=(1045.99,'K')), NASAPolynomial(coeffs=[20.9879,0.056652,-2.27702e-05,4.25824e-09,-3.01006e-13,-4390.12,-80.4446], Tmin=(1045.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.7229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(20.7229,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")], molecularWeight=(160.255,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='Disproportionation', template=['H_rad', 'C/H2/Nd_Csrad'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  6.55870857053\n",
      "Searching for reactions for Step 3...\n",
      "Found 1 reactions.\n",
      "Evaluating thermo and kinetics...\n",
      "Adding to model core...\n",
      "Results for step 3:\n",
      "From:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAJ4AAAAwCAIAAABv8VSyAAAABmJLR0QA/wD/AP+gvaeTAAAJyElE\nQVR4nO2cWUxTWxfHi0YCgigtdAzFy1RFkDAIBByY4gQySICEIeqDxfAAERKPhgQMmlgfjGjUpIQh\nQAQCkUGMqChRBAGVWWaKDBUEi1golNLSfR+237lchlI6wfU7v6dz9j5nrR3+7HGtUy0AAA7jT2Tb\nZjcAQ11g0m45Ojs74+LidHV1r169KpVKFbaDSbtVEAgEaWlpTk5Ofn5+VCq1sbGxubnZy8trfHxc\nQYsAY7NpampiMpl4PD4kJKSysnJxcRGWSySS5ORkOp1eV1engFlM2k1DIBCw2WxHR8e9e/eyWKzR\n0VG0isvlNjQ0wOvy8nISiZSamrpR+5i0m0BLS8uq3XRxcbGioiIwMNDQ0PDBgwfo8319fQcPHoyK\nipqdnZXfCyat5pidnYXdlE6ns1isb9++oVUDAwMIglAoFB8fn8LCwvn5+WXvCoXCCxcu2NvbDwwM\nyOkOk1YTtLW1rdpNxWJxYWGhj4+PsbExgiDd3d2y7bDZbAqF8uLFC3mcYtKqkbm5OdhNTUxMWCwW\nl8tFqwYHBxEEoVKpsJsKhUI5bX769Gnv3r0IgqD/H2uBSatGjI2NnZ2dc3JyUOUkEgnspkZGRgiC\ndHZ2KmD2x48fPj4+vr6+P3/+lPEYJq26EIvFOjo66Kw5PDyMIAiNRnN0dMzOzpa/m64K3BdZWVm1\ntbWt9QwmrbrgcDimpqbwmslk7tmzJyIiorq6WoUuysrKyGRyVlbWqrWYtOri5cuX3t7e6DWPx1OH\nl56eHhsbGyaTKRKJllVhB43qor+/38LCAl4fP36cQCCow4uVlVVdXR2fz/f29h4bG1ta9VtaPp+v\nDsf/z3A4HHNzcw040tfXz8/PP336tLW1dWdnJ1r+W1pHR8eUlBRl4gwYy1jaa9WNlpbWtWvXtm3b\npqenhxb+lra+vr6mpkapOAPGv9GktDgcjs/ni0QiOp2Ow+FKS0slEslvaY2MjCoqKjw8PA4dOlRX\nV6exBv2pSKXSr1+/amZAhnA4HDMzMy0tLQBAVFTU3NzcP8uo7du3X79+/eHDh0FBQffu3dNYm/5I\nuFwuHo/fuXOnxjz29/dbWlricLixsTE9PT0DA4PlK+QzZ868f/8+IyMjMjJybm5OYy37w9DwaLzU\nI3qxyubH0tKyoaFhx44dbm5uHA5HtS3o6elJSEjYtWtXUVGRai1vKTgcjoalRRfksqTF4XC6urpZ\nWVkxMTGurq4lJSXKOxaJRAUFBZ6enh4eHtra2sXFxcnJydHR0QsLC8ob34JobOeDgir6j2vZhx01\nNTU0Gg1BEIlEothxyVph5+np6eDgYCcnp6GhIcUsb2WCg4MLCws16ZFKpcK/ZGhoaF5eHpDnoHFi\nYsLb29vT03N8fFx+TzLCzihSqTQ1NZVCobx+/Vp+y8ogFApXRrnVgZ2dXVNTkwYcQQQCga6uLuw2\nDg4OHz9+BHKeIYvFYgRBTExM6uvr130Yhp0JBMKybroWb9++pdFoLBZLKpXK0xhlSE9Pt7Gx6enp\nUasXqVSqr68/MzOjVi9LaW1ttba2htcGBgZTU1NgQ+GBsrIyIpG4Vv4V2k1Xhp3XZWRkxNXVNSAg\n4NevX/K/JQ8LCwuFhYX79u378OEDLMnNzSUSifn5+ap1tJTR0VESiaQ++yt58uSJv78/AGB8fJxA\nIMDCjUV+YJxhWf5Ve3s7k8k0NDT08/OrrKxUbFaen5+PjY1lMBgdHR0KvL6SwcHBxMRECoXi4eER\nHx9vZGSUkZEBq5qbm83MzFaNlqiE6upqd3d3dVhei9u3b8fHxwMAamtrXVxcYOGGg3ozMzNhYWH2\n9vYdHR2wmxKJRARB+vr6lG9ibm4uiUQqKipS2IJIJMrOzl45ePT19dna2kZERMB/Sj6fHxgY6O7u\nvuoiQEkyMzPPnTuncrMyYDKZjx49AgBkZ2dHRETAQkXitVKp9ObNm9ra2q6urllZWRvKoFyXlpYW\nCwuL2NhYsVi8oRdhUiCVSoVz/MrBQygUnj9/3s7Orr+/HwAglUpZLBaJRFL5Ii4xMTElJUW1NmXj\n5eX16tUrAEBSUlJycjIsVDwU39vbq5JmrYTP5wcFBR07duz79+/rPowmBZLJZARBoGwyYLPZRkZG\nJSUl8Pb58+dEIlG1i7iwsDC4/dAYdDodJrGGh4fn5OTAwi2aZQG7lKmpqYxvIoaGhmC2EUwKlH/i\nRDfrcPU+PDzs7OysqkXc4OAgHo8vLS1V3pScCIVCHR0dOEo5OzujC8YtKi2kqqrKxMRk2ZocTQok\nkUgIgig2eExMTHh5eZ06dWpychIAMD8/f/HiRQaD8eXLF8WaKpFInj596uvrSyAQrK2tKRSKatOg\nZNDR0cFgMOA1Ho+fmJiA11taWgDA8PCwi4sLXJOPj4+zWCwLC4u1Uuw3BNys0+l0uMEHAGRnZxOJ\nxI2eIsE5nkwmLx083r17R6VSk5OT193WK09ZWZmvry8AYHJycvfu3Wj5VpcWADA7OxsZGUmhUEgk\nUnR0dGNjowqN5+XlEQiE9PR0eNvY2GhmZhYbG7uwsCD7xWWJ/yuPQbhcrqurq5+fHzxAUB937tyJ\ni4sDADQ0NDg6OqLl/wFpIXfv3p2enlaH5a6urv3796PbXB6Pd+LEiaNHj46Nja36PJzj0cT/ZYNH\nRUXF2bNn+Xw++N9m3dLSsr29XR0th8TExNy/fx8AUFBQEBoaipb/Z6RVK2isYnBwEAAgFosTEhKS\nkpKWPoPO8QQCQUbi//z8/KVLl6ysrFA54flXQUGBOloukUicnJzKy8sBADwej8PhoFWYtL9Bt7mV\nlZXLquAcb25ubm9vz2az5Rk8SktLiURiWloavEXPv9Yd5+VndHT0xo0bdDqdTqd3dXWtfACT9l9U\nVVVRqVS4zZVKpZWVlSEhIYaGhkwm8/Pnzxsy1d3dfeDAAZimBACYnJw8efLkkSNHln4irQDrzvEo\nmLTL6e3ttbW1PXz4sIODw19//XXr1i15Tk5WZXp6OiQkxMHBAZ4nwIHBxMSktrZWAWuy5/iVYNKu\ngkAg8Pf3LysrU37rAmPSZDIZ/Sj22bNnxsbGLBZLTgtyzvErwaTVBHCbi55/wR8wCA8PFwgEMt6a\nmJjY6By/FExaDcHlct3c3NCPYuEPGKCxiqUoOcejYNJqDnj+ZWFh0draCktgrKK4uBje8ng8FovF\nYDBsbW3ZbLaSZ9qYtJrm8ePHBAIBzQt48+YNmUy+fPlyTEwMHo8PCAioqKhQyfEkJu0m0NnZufT8\na3h4mMFgXLlyZWRkRIVetAD2y6qbAY/Hi4iIoNFomZmZanKBSbtpAACmpqbweLya7P8NX0ZXFQ3o\nxF0AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "To:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAALEAAAAwCAIAAADRpwzvAAAABmJLR0QA/wD/AP+gvaeTAAAKg0lE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\nc+bMGbaj3Sj8D/vs/GqZHlErAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions:\n"
     ]
    },
    {
     "data": {
      "image/png": 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hcrnTp0/ncDjd3d3iTAhEWMtms3t7ez/1VZTgnRmWCRMmGBgYxMbGGhsb+/j4DLvHSDCc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\n4D58TXQfAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "TemplateReaction(index=5, reactants=[Species(index=6, label=\"[CH2]CCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3889,0.0991226,-3.00213e-05,-2.57614e-08,1.50143e-11,27388.4,42.5468], Tmin=(100,'K'), Tmax=(1058.92,'K')), NASAPolynomial(coeffs=[20.8842,0.0541919,-2.19096e-05,4.09444e-09,-2.88676e-13,20473.3,-76.5618], Tmin=(1058.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(225.969,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=5, label=\"CCCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41912,0.0983199,-1.93974e-05,-3.81256e-08,1.94454e-11,2705.44,40.1748], Tmin=(100,'K'), Tmax=(1045.99,'K')), NASAPolynomial(coeffs=[20.9879,0.056652,-2.27702e-05,4.25824e-09,-3.01006e-13,-4390.12,-80.4446], Tmin=(1045.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.7229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(20.7229,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")], molecularWeight=(160.255,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [H2;C_rad/H2/Cs]\n",
       "Euclidian distance = 0\n",
       "Multiplied by reaction path degeneracy 2.0\n",
       "family: H_Abstraction\"\"\"), degeneracy=2.0, pairs=[(Species(index=6, label=\"[CH2]CCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3889,0.0991226,-3.00213e-05,-2.57614e-08,1.50143e-11,27388.4,42.5468], Tmin=(100,'K'), Tmax=(1058.92,'K')), NASAPolynomial(coeffs=[20.8842,0.0541919,-2.19096e-05,4.09444e-09,-2.88676e-13,20473.3,-76.5618], Tmin=(1058.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(225.969,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=5, label=\"CCCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41912,0.0983199,-1.93974e-05,-3.81256e-08,1.94454e-11,2705.44,40.1748], Tmin=(100,'K'), Tmax=(1045.99,'K')), NASAPolynomial(coeffs=[20.9879,0.056652,-2.27702e-05,4.25824e-09,-3.01006e-13,-4390.12,-80.4446], Tmin=(1045.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.7229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(20.7229,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCCC=Cc1ccccc1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"CCCCC=CC1C=CC=CC=1\")], molecularWeight=(160.255,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='H_Abstraction', template=['H2', 'C_rad/H2/Cs'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  1.27346682035\n",
      "Searching for reactions for Step 4...\n",
      "Found 2 reactions.\n",
      "Evaluating thermo and kinetics...\n",
      "Adding to model core...\n",
      "Results for step 4:\n",
      "From:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAK4AAAAxCAIAAADMXgUvAAAABmJLR0QA/wD/AP+gvaeTAAAKgElE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\n0EAQBEH/AT8tGdXDJY2cAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "To:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAAuCAIAAACQxGGlAAAABmJLR0QA/wD/AP+gvaeTAAAIUElE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\nhEUmJyefPHliSOSf/0fB57+F9g9nUxONzAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions:\n"
     ]
    },
    {
     "data": {
      "image/png": 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WLCkpqaioSKfTYT++Mzg4yPeHt7a2bt++fUqtZnoQ0s/P7/fff3/69Kmfn19UVNSX/kHN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\nidiSxYj5K/A/JSYyYh4h8LYAAAAASUVORK5CYII=\n",
      "text/plain": [
       "TemplateReaction(index=6, reactants=[Species(index=6, label=\"[CH2]CCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3889,0.0991226,-3.00213e-05,-2.57614e-08,1.50143e-11,27388.4,42.5468], Tmin=(100,'K'), Tmax=(1058.92,'K')), NASAPolynomial(coeffs=[20.8842,0.0541919,-2.19096e-05,4.09444e-09,-2.88676e-13,20473.3,-76.5618], Tmin=(1058.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(225.969,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(815229,'s^-1'), n=1.06667, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Estimated using template [R6_CsCsCs_HH_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R6_CsCsCs_HH_D;doublebond_intra_pri_HCd;radadd_intra_cs2H]\n",
       "Euclidian distance = 2.0\n",
       "family: Intra_R_Add_Endocyclic\"\"\"), duplicate=True, pairs=[(Species(index=6, label=\"[CH2]CCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3889,0.0991226,-3.00213e-05,-2.57614e-08,1.50143e-11,27388.4,42.5468], Tmin=(100,'K'), Tmax=(1058.92,'K')), NASAPolynomial(coeffs=[20.8842,0.0541919,-2.19096e-05,4.09444e-09,-2.88676e-13,20473.3,-76.5618], Tmin=(1058.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(225.969,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='Intra_R_Add_Endocyclic', template=['R6_CsCsCs_HH_D', 'doublebond_intra_pri_HCd', 'radadd_intra_cs2H'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  6.87585464227\n"
     ]
    },
    {
     "data": {
      "image/png": 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asqSkpKKiIo1Gg/34ztDQEN8f3tbWtn379im1mulBSD8/v99///3p06d+fn5RUVFf+ge1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\nSxYj5q/A/wAlLzJi0s+vWQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "TemplateReaction(index=7, reactants=[Species(index=6, label=\"[CH2]CCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3889,0.0991226,-3.00213e-05,-2.57614e-08,1.50143e-11,27388.4,42.5468], Tmin=(100,'K'), Tmax=(1058.92,'K')), NASAPolynomial(coeffs=[20.8842,0.0541919,-2.19096e-05,4.09444e-09,-2.88676e-13,20473.3,-76.5618], Tmin=(1058.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(225.969,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(815229,'s^-1'), n=1.06667, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Estimated using template [R6_CsCsCs_HH_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R6_CsCsCs_HH_D;doublebond_intra_pri_HDe;radadd_intra_cs2H]\n",
       "Euclidian distance = 1.0\n",
       "family: Intra_R_Add_Endocyclic\"\"\"), duplicate=True, pairs=[(Species(index=6, label=\"[CH2]CCCC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3889,0.0991226,-3.00213e-05,-2.57614e-08,1.50143e-11,27388.4,42.5468], Tmin=(100,'K'), Tmax=(1058.92,'K')), NASAPolynomial(coeffs=[20.8842,0.0541919,-2.19096e-05,4.09444e-09,-2.88676e-13,20473.3,-76.5618], Tmin=(1058.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(225.969,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCCC=Cc1ccccc1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH2]CCCC=CC1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='Intra_R_Add_Endocyclic', template=['R6_CsCsCs_HH_D', 'doublebond_intra_pri_HDe', 'radadd_intra_cs2H'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  6.87585464227\n",
      "Searching for reactions for Step 5...\n",
      "Found 1 reactions.\n",
      "Evaluating thermo and kinetics...\n",
      "Adding to model core...\n",
      "Results for step 5:\n",
      "From:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAAuCAIAAACQxGGlAAAABmJLR0QA/wD/AP+gvaeTAAAITUlE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\nYuLRo0eGRP7+fRR8/gLTPA9qOHT/PAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "To:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAAtCAIAAAAWUBMLAAAABmJLR0QA/wD/AP+gvaeTAAAIcklE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\nPnAAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1CCCCC=1c1ccccc1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAVIAAAAuCAIAAAD1IAa2AAAABmJLR0QA/wD/AP+gvaeTAAAWmElE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\n",
      "text/plain": [
       "TemplateReaction(index=8, reactants=[Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=8, label=\"C1CCCCC=1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.345416,0.0637657,7.71009e-05,-1.41821e-07,5.72289e-11,7517.47,31.7541], Tmin=(100,'K'), Tmax=(982.799,'K')), NASAPolynomial(coeffs=[22.6353,0.0481858,-1.80939e-05,3.45702e-09,-2.55314e-13,-764.261,-97.8683], Tmin=(982.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.9671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexene) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(60.9671,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C1CCCCC=1c1ccccc1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\")], molecularWeight=(158.24,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(9.04e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment=\"\"\"Estimated using template [H_rad;Csec_Rrad] for rate rule [H_rad;C/H/NdDe_Csrad]\n",
       "Euclidian distance = 2.0\n",
       "family: Disproportionation\"\"\"), pairs=[(Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=8, label=\"C1CCCCC=1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.345416,0.0637657,7.71009e-05,-1.41821e-07,5.72289e-11,7517.47,31.7541], Tmin=(100,'K'), Tmax=(982.799,'K')), NASAPolynomial(coeffs=[22.6353,0.0481858,-1.80939e-05,3.45702e-09,-2.55314e-13,-764.261,-97.8683], Tmin=(982.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.9671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexene) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(60.9671,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C1CCCCC=1c1ccccc1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\")], molecularWeight=(158.24,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"H2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.43536,0.000212704,-2.78612e-07,3.40257e-10,-7.76006e-14,-1031.36,-3.90842], Tmin=(100,'K'), Tmax=(1959.1,'K')), NASAPolynomial(coeffs=[2.7881,0.000587733,1.58967e-07,-5.52653e-11,4.34248e-15,-596.103,0.113151], Tmin=(1959.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.60349,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label=\"\"\"H2\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(-8.60349,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H][H]\")], molecularWeight=(2.01588,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='Disproportionation', template=['H_rad', 'C/H/NdDe_Csrad'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log forward rate (m3, mol, s):  5.95616843048\n",
      "Searching for reactions for Step 6...\n",
      "Found 2 reactions.\n",
      "Evaluating thermo and kinetics...\n",
      "Adding to model core...\n",
      "Results for step 6:\n",
      "From:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAAuCAIAAACQxGGlAAAABmJLR0QA/wD/AP+gvaeTAAAIUElE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\nhEUmJyefPHliSOSf/0fB57+F9g9nUxONzAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "To:\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAHEAAAAtCAIAAAAWUBMLAAAABmJLR0QA/wD/AP+gvaeTAAAIdElE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\na2K0CQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Species(label=\"\", molecule=[Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1CCCCC=1c1ccccc1\")])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions:\n"
     ]
    },
    {
     "data": {
      "image/png": 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nZ9asWdiahQsXYl0RgM2vm3C53AULFmBTPHoB5NolUF/byAoQdYJDEGRmZiZDikrnHDx4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\nD9TQ0EClUmW+zqSffwv/AynuxqykUoSvAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "TemplateReaction(index=9, reactants=[Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=8, label=\"C1CCCCC=1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.345416,0.0637657,7.71009e-05,-1.41821e-07,5.72289e-11,7517.47,31.7541], Tmin=(100,'K'), Tmax=(982.799,'K')), NASAPolynomial(coeffs=[22.6353,0.0481858,-1.80939e-05,3.45702e-09,-2.55314e-13,-764.261,-97.8683], Tmin=(982.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.9671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexene) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(60.9671,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C1CCCCC=1c1ccccc1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\")], molecularWeight=(158.24,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [Cds-CdCs_Cds-CsH;HJ]\n",
       "Euclidian distance = 0\n",
       "family: R_Addition_MultipleBond\"\"\"), duplicate=True, pairs=[(Species(index=8, label=\"C1CCCCC=1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.345416,0.0637657,7.71009e-05,-1.41821e-07,5.72289e-11,7517.47,31.7541], Tmin=(100,'K'), Tmax=(982.799,'K')), NASAPolynomial(coeffs=[22.6353,0.0481858,-1.80939e-05,3.45702e-09,-2.55314e-13,-764.261,-97.8683], Tmin=(982.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.9671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexene) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(60.9671,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C1CCCCC=1c1ccccc1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\")], molecularWeight=(158.24,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='R_Addition_MultipleBond', template=['Cds-CdCs_Cds-CsH', 'HJ'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log reverse rate (m3, mol, s):  3.19780636355\n"
     ]
    },
    {
     "data": {
      "image/png": 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AsrOzZ86cia1ZsGAB1hUB2Py6CI/Hmz9/PjbFowdArl0C9bWNrABRJzgEQebm5nKkqHTM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\nxPMPVF9fT6VS5b6Npo9/C/8DTA/GqdIKQmMAAAAASUVORK5CYII=\n",
      "text/plain": [
       "TemplateReaction(index=10, reactants=[Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=8, label=\"C1CCCCC=1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.345416,0.0637657,7.71009e-05,-1.41821e-07,5.72289e-11,7517.47,31.7541], Tmin=(100,'K'), Tmax=(982.799,'K')), NASAPolynomial(coeffs=[22.6353,0.0481858,-1.80939e-05,3.45702e-09,-2.55314e-13,-764.261,-97.8683], Tmin=(982.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.9671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexene) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(60.9671,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C1CCCCC=1c1ccccc1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\")], molecularWeight=(158.24,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(2.059e+08,'cm^3/(mol*s)'), n=1.596, Ea=(19.623,'kJ/mol'), T0=(1,'K'), comment=\"\"\"From training reaction 143 for rate rule Cds-CbCs_Cds-CsH;HJ\n",
       "Exact match found for rate rule [Cds-CbCs_Cds-CsH;HJ]\n",
       "Euclidian distance = 0\n",
       "family: R_Addition_MultipleBond\"\"\"), duplicate=True, pairs=[(Species(index=8, label=\"C1CCCCC=1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.345416,0.0637657,7.71009e-05,-1.41821e-07,5.72289e-11,7517.47,31.7541], Tmin=(100,'K'), Tmax=(982.799,'K')), NASAPolynomial(coeffs=[22.6353,0.0481858,-1.80939e-05,3.45702e-09,-2.55314e-13,-764.261,-97.8683], Tmin=(982.799,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.9671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCbCs) + group(Cb-(Cds-Cds)) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexene) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(60.9671,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C1CCCCC=1c1ccccc1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\"), Molecule(SMILES=\"C1=CC=C(C=C1)C1=CCCCC1\")], molecularWeight=(158.24,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=2, label=\"H\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-5.47566e-14,7.5724e-17,-3.42632e-20,4.77453e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3938.3,'K')), NASAPolynomial(coeffs=[2.5,-4.07668e-10,1.45803e-13,-2.30906e-17,1.36605e-21,25474.2,-0.444976], Tmin=(3938.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label=\"\"\"H\"\"\", comment=\"\"\"Thermo library: primaryThermoLibrary\"\"\"), conformer=Conformer(E0=(211.805,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"[CH]1CCCCC1c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0613921,0.0569274,9.72494e-05,-1.52371e-07,5.71355e-11,18447.6,33.6904], Tmin=(100,'K'), Tmax=(1019.54,'K')), NASAPolynomial(coeffs=[19.5251,0.0602372,-2.55475e-05,5.03654e-09,-3.70782e-13,10287.9,-81.612], Tmin=(1019.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(652.686,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CbCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Cyclohexane) + ring(Benzene) + radical(Cs_S)\"\"\"), conformer=Conformer(E0=(151.931,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH]1CCCCC1c1ccccc1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1CCCCC1C1C=CC=CC=1\")], molecularWeight=(159.248,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))], family='R_Addition_MultipleBond', template=['Cds-CbCs_Cds-CsH', 'HJ'])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Log reverse rate (m3, mol, s):  2.7268416037\n"
     ]
    }
   ],
   "source": [
    "model = CoreEdgeReactionModel()\n",
    "model.kineticsEstimator = 'rate rules'\n",
    "i = 1\n",
    "for r, p, n in pathway_list:\n",
    "    model.newReactionList = []\n",
    "    model.newSpeciesList = []\n",
    "    print 'Searching for reactions for Step {0}...'.format(i)\n",
    "    out = find_reactions(r, p, n, rad_list)\n",
    "    print 'Found {0} reactions.'.format(len(out))\n",
    "    print 'Evaluating thermo and kinetics...'\n",
    "    for o in out:\n",
    "        new_rxn = model.makeNewReaction(o)[0]\n",
    "        model.applyKineticsToReaction(new_rxn)\n",
    "        if isinstance(new_rxn.kinetics, KineticsData):\n",
    "            new_rxn.kinetics = new_rxn.kinetics.toArrhenius()\n",
    "        if isinstance(o, TemplateReaction) or isinstance(reaction, DepositoryReaction):\n",
    "            new_rxn.fixBarrierHeight()\n",
    "    \n",
    "    print 'Adding to model core...'\n",
    "    model.core.species.extend(model.newSpeciesList)\n",
    "    model.core.reactions.extend(model.newReactionList)\n",
    "    \n",
    "    print 'Results for step {0}:'.format(i)\n",
    "    print 'From:'\n",
    "    display(r)\n",
    "    print 'To:'\n",
    "    display(p)\n",
    "    print 'Reactions:'\n",
    "    for rxn in model.newReactionList:\n",
    "        display(rxn)\n",
    "        if rxn.isForward:\n",
    "            print 'Log forward rate (m3, mol, s): ', np.log10(rxn.kinetics.getRateCoefficient(T))\n",
    "        else:\n",
    "            print 'Log reverse rate (m3, mol, s): ', np.log10(rxn.generateReverseRateCoefficient().getRateCoefficient(T))\n",
    "    i += 1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
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