CycloadditionTest.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import rmgpy\n",
    "from rmgpy.data.rmg import RMGDatabase\n",
    "from rmgpy.reaction import Reaction\n",
    "from rmgpy.molecule.molecule import Molecule"
   ]
  },
  {
   "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 = [],\n",
    "    reactionLibraries = [],\n",
    "    seedMechanisms = [],\n",
    "    kineticsFamilies = ['Intra_R_Add_Endocyclic', 'Intra_R_Add_Exocyclic'],\n",
    "    )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "reactants = [\n",
    "    'c1ccccc1[CH2]',\n",
    "    'c1ccccc1C[CH2]',\n",
    "    'c1ccccc1CC[CH2]',\n",
    "    'c1ccccc1CCCC[CH2]',\n",
    "    'C1CCC=CC1[CH2]',\n",
    "    'C1CCC=CC1C[CH2]',\n",
    "    'C1CCC=CC1CC[CH2]',\n",
    "    'C1CCC=CC1CCC[CH2]',\n",
    "]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "7\n"
     ]
    }
   ],
   "source": [
    "i = 1\n",
    "mol = Molecule(SMILES=reactants[i])\n",
    "rxns = database.kinetics.generateReactionsFromFamilies([mol], [])\n",
    "print len(rxns)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 1\n"
     ]
    },
    {
     "data": {
      "image/png": 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      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=CC=CC12CC2\")], pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=CC=CC12CC2\")]])"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 0\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 1\n"
     ]
    },
    {
     "data": {
      "image/png": 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NVzR1cnICQbC6uvrw4cNCoTAyMnLZsmUjxlzq6uqOHDnS2dm5bdu2lStXDp8eYSC+BQCA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\nQmCC\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=CC=C2CCC12\")], pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=CC=C2CCC12\")]])"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 1\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 2\n"
     ]
    },
    {
     "data": {
      "image/png": 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Lly+3k9oD0ev1t27d+vHHH8ehLwtY9pMAAEChUElJSdnZ2YWFhR4eHuOQ0WA+NqbT6eZF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\nRU5ErkJggg==\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=CC2=CC1CC2\")], degeneracy=2, pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=CC2=CC1CC2\")]])"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 2\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 1\n"
     ]
    },
    {
     "data": {
      "image/png": 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nyf/BZrPj4uKoVOpoT++Ry+VUKtXc3ByLxY50wsiHkuGPlunTp+fn5+fn5ycmJiKuXCwW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\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=C2C=CC1CC2\")], pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=C2C=CC1CC2\")]])"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 3\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Endocyclic 2\n"
     ]
    },
    {
     "data": {
      "image/png": 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JCVIakqUHGo1WU1PLy8uTlZW1tra2srIqLS1tbm42Nzcf72xPJBLRaLTXr1/X19dXVVXd\nu3evpqbmyZMnP/30EwqF4vP5X3zxhba2tpQeZMro7OxkMBgrVqyAczDJycmZmJi4ubkxGIyUlJTn\nz58bGRmNfWxkNGw2Oz8/PzIyEolEHjlyxNPTc/78+a2trYmJiefOnfvmm2/Wr1+vrKw8i3MgFhYW\nZmdn+/j4uLu7d3R0xMbGmpiYiJMHYHBwEM4xBjt+4R0qOH2wSCRCo9GqqqrwYfH/As3NzceOHWto\naNixY8fmzZs/+eSTD94iEomGk0MFBwfDyaGoVCqRSLx27Zqzs/Pu3bvRaDR88Sy2MAiC8vLy8vPz\nAwMDXVxcGhsb4fPcAQEBI6IphUIhhUIZ3vekUqlMJhPO8srj8dBoNJy8DoPBLFiwYLoeZxoRiUTD\n6ZlCQkLGTjjd0tKSnp7+9OnT7du3w8mhuFzulStXTp8+jcViQ0JCzM3N391umcUWBgCAUCg8ffp0\naWlpVFTU6tWrq6urDx8+7Ozs7OPjIxKJuru7YZPq7e2FD2jA6YPhrXTYpHR0dKZmH33mA4JgcXFx\nRkYGGo0ODQ21sLAYsS/X19dHJBILCwudnZ0DAgLQaLRIJKqsrMTj8UKhEIfDrV69evQsZXZbGAAA\nPB4vLS3t8ePH0dHRNjY2FRUVSUlJLi4uAoGATqezWCwejycQCEbkDp7uVs9cenp6iETizZs3165d\n6+fnp6enBwAAl8stKio6deqUvr5+SEiIhYWFnJzcq1evjh8/Dmc/9PLy+reUgLPewoD/JchsaWkh\nEAgaGhoFBQVXr17V1NREo9HwDtV/dvibME1NTUePHn3x4oWPj4+2tnZWVhaLxQoMDHRyclJSUqLR\naDk5OQUFBQ4ODjgczsDAYKytGgkshWcA/f390dHRHR0dEAQJhcLnz5/zeLzpbtTsZmho6Pr167a2\ntosWLUpMTIQ9ETwe7+rVq7Cbo6qqShw3x1zow2D4fL6cnNx/NiG+lOjr60MgEKqqqggEoqqqKjU1\nlcVi4XA4JycnZWVlcRTmjoV9RKpUVlaeOHECi8X6+fmN6zT5Rwv7iHT5P0BK49uL0pOsAAAAAElF\nTkSuQmCC\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"C1C=CC2CC[C]2C=1\")], degeneracy=2, pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"C1C=CC2CC[C]2C=1\")]])"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 4\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Endocyclic 2\n"
     ]
    },
    {
     "data": {
      "image/png": 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      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C2=CC=CC1CC2\")], degeneracy=2, pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C2=CC=CC1CC2\")]])"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 5\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Endocyclic 1\n"
     ]
    },
    {
     "data": {
      "image/png": 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bt0NCQhA/HoAsKBTK29tbV1eXzWb39/crqdbT01NQULBjxw5HR0c5D7daY0+9WggikZiU\nlBQcHFxQUGBrayvfmMPhFBUVwSXBhoaGnTt3kkikkJCQa9euyflV/dcwMDAIDAx89OhRZWWloaGh\nwnUgqVSak5MDQRCRSDQ0NJRj+YHECgAAwcHBXC6XTCYXFxfPOpYnFAorKytl+00ikQh+2mBCQoKT\nk9PKbFmrgj179jCZzLy8vPHxcYXPwY+NjeXm5gYEBNja2sovaqzh58XNy61btxITEwsLC6VSaWFh\nIRwcdXV1FhYWcp422NnZWVZWxmKxWCyWtrb269evV8V5Baiurv7999/FYvGiPd4LMTw8vGHDhqNH\njzo4OMi3/NBiBQCAqKiotLQ0kUjk5OQE7ycQiUQzM7OZNkKh8M2bNywWCw4RoVDo5uZGJBLd3d3x\nePwammmEQmFLS8vU1JTCp1aFQqGhoeHmzZvXr18v3/IDjBUQBP/66y8vL6+ZKRz6d9sDh8NxdnaW\nPRR5DS1TVpEPMFZkiESiuro6OLOUlZXBD0WG5w83NzeFH/L5P8uHHCsxMTE0Gk2Whubd4/jI0vmQ\nY+UjyPJ/RZ/OHNe3QZoAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=C2C=CC1CC2\")], pairs=[[Molecule(SMILES=\"[CH2]CC1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=C2C=CC1CC2\")]])"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 6\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "3\n"
     ]
    }
   ],
   "source": [
    "i = 0\n",
    "mol = Molecule(SMILES=reactants[i])\n",
    "rxns2 = database.kinetics.families['Intra_R_Add_Exocyclic'].generateReactions([mol])\n",
    "print len(rxns)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 2\n"
     ]
    },
    {
     "data": {
      "image/png": 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pqZmSkrJly5ZZBwFJg2ZwcDA2Nnbt2rVS1/ZxuVwmk5mVlfXBBx9IZ0HJrPT29hYVFdFo\nNAcHBzQabWhoyOPx7t69m5GRMXkLzxk2/pyZOfw2QktLCwwGkzqBCwAAFApdqJcGSweRSPT8+fOc\nnJyGhoaIiIiIiAhtbW3xttNnzpwxNTXFYrGmpqbjN/5EIBASlkyIUf6gxn+TyU9SUCi0vb09Ozu7\npqbG2Ni4r6/PwMAgJSXFwsJirsaVQfNfZvKTlEAgqK+vp1Aorq6u4eHh4q1D5ooyaP7jgCDIZDJJ\nJFJVVVVwcHBcXNyU0+E5oQyaJYFQKGQwGAwGw83Nbf6LJJVBo2TO/A/c4f8HsWU+qAAAAABJRU5E\nrkJggg==\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]C1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=CC=C2CC12\")], degeneracy=2, pairs=[[Molecule(SMILES=\"[CH2]C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=CC=C2CC12\")]])"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 0\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 4\n"
     ]
    },
    {
     "data": {
      "image/png": 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bN2/u7Ox89uyZmpoauLP6O3fuTEtLW7du3eDg4MOHD11dXVEo1CKnMxadcxobG9Fo9NOn\nT8FNWXwGBgZMTEzy8/OFEVlr9Pf343C43377bWxsDJwCkUj09PTU19e/dOlSX1/fovGLf5hBW1vb\nxsYmKChImCNgDAZDVlbWwsICtMIaZPPmzQcPHrx58+aDBw/AHRzicrmlpaUQCASFQi1lglncDVAo\nNCAgQE9PT0pKCkSH+LBYLE1NzRU62PkeQyAQeDweg8EA/aUlBQUFbW1tHR2dpQQv6XuREAhkampK\nmCwyj8eTlJT8kId+x1mqGz7wtmCz2TAYbHUG0ofB+k6TnJxsYGAQHx/PYDBWobkPbninUVRU1NHR\nUVRUXJ2PbH64U3zgNf8D4rjgqigyC0kAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]C1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C2=CC=CC1C2\")], degeneracy=4, pairs=[[Molecule(SMILES=\"[CH2]C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C2=CC=CC1C2\")]])"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 1\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Intra_R_Add_Exocyclic 2\n"
     ]
    },
    {
     "data": {
      "image/png": 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11gAAgMfjtba2lpWVVVZWqqmpubi4qKqq1tTUQKHQ8fFxMzMz8b1KU1PT5W2aLPnrxeVy\nLSwsqFSqIj+BAwMDmzZt6u/vV0Rkjfnw+fyWlpbExEQbGxt3d/ecnBwmkylePJADmd4ClpubGx4e\nrqGhIbeXORwOkUgsKCiQW2GNVUDW90WyWKzFt8YXh8fj6enpvVJbvWvMZ+3toWs851+K5Lj8TkPF\nJgAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Reaction(reactants=[Molecule(SMILES=\"[CH2]C1C=CC=CC=1\")], products=[Molecule(SMILES=\"[CH]1C=C2C=CC1C2\")], degeneracy=2, pairs=[[Molecule(SMILES=\"[CH2]C1C=CC=CC=1\"), Molecule(SMILES=\"[CH]1C=C2C=CC1C2\")]])"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "n = 2\n",
    "print rxns[n].family, rxns[n].degeneracy\n",
    "rxns[n]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
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