{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw import IPythonConsole"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "rxn = AllChem.ReactionFromSmarts('[C;!H0:1][C;!H0:2]>>[C:1]=[C:2]')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['C=CCC', 'C=CCC', 'CC=CC', 'CC=CC', 'C=CCC', 'C=CCC']"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ps = rxn.RunReactants((Chem.MolFromSmiles('CCCC'),))\n",
    "[Chem.MolToSmiles(x[0],isomericSmiles=True) for x in ps]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def createReactionInstance(rxn,reactants):\n",
    "    res = []\n",
    "    ps = rxn.RunReactants(reactants)\n",
    "    for pset in ps:\n",
    "        tres = AllChem.ChemicalReaction()\n",
    "        for p in pset:\n",
    "            tres.AddProductTemplate(p)\n",
    "        for reactant in reactants:\n",
    "            tres.AddReactantTemplate(reactant)\n",
    "        res.append(tres)\n",
    "    return res"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "tmp = createReactionInstance(rxn,(Chem.MolFromSmiles('CCCC'),))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "6"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(tmp)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CCCC>>C=CCC\n",
      "CCCC>>C=CCC\n",
      "CCCC>>CC=CC\n",
      "CCCC>>CC=CC\n",
      "CCCC>>C=CCC\n",
      "CCCC>>C=CCC\n"
     ]
    }
   ],
   "source": [
    "for entry in tmp:\n",
    "    print(AllChem.ReactionToSmiles(entry))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.5.2"
  },
  "widgets": {
   "state": {},
   "version": "1.1.2"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 0
}