{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2017.09.1\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem, DataStructs\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw import IPythonConsole, rdMolDraw2D\n",
    "from rdkit import rdBase\n",
    "IPythonConsole.ipython_useSVG=True\n",
    "print(rdBase.rdkitVersion)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'kekulize' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[0;32m~/anaconda3/envs/092017/lib/python3.6/site-packages/IPython/core/formatters.py\u001b[0m in \u001b[0;36m__call__\u001b[0;34m(self, obj)\u001b[0m\n\u001b[1;32m    334\u001b[0m             \u001b[0mmethod\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mget_real_method\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mobj\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprint_method\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    335\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mmethod\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0;32mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 336\u001b[0;31m                 \u001b[0;32mreturn\u001b[0m \u001b[0mmethod\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    337\u001b[0m             \u001b[0;32mreturn\u001b[0m \u001b[0;32mNone\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    338\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/envs/092017/lib/python3.6/site-packages/rdkit/Chem/Draw/IPythonConsole.py\u001b[0m in \u001b[0;36m_toSVG\u001b[0;34m(mol)\u001b[0m\n\u001b[1;32m    113\u001b[0m   \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    114\u001b[0m     \u001b[0mhighlightAtoms\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 115\u001b[0;31m   \u001b[0;32mreturn\u001b[0m \u001b[0mDraw\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_moltoSVG\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mmolSize\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mhighlightAtoms\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\"\"\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mkekulize\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    116\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    117\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mNameError\u001b[0m: name 'kekulize' is not defined"
     ]
    },
    {
     "data": {
      "image/png": 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xOtwMehNNPp8fEBBQX1+/dOnShIQE42ohiiWRSMRgMEgkkkgksrCwwLscgD+I0eFMcxPN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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x2ad3f43e2530>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromSmiles('Fc1ccc(cc1F)[*:1]')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python [conda env:092017]",
   "language": "python",
   "name": "conda-env-092017-py"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
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