Conjugated bonds

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import rdkit\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "m = Chem.MolFromSmiles('C=C-[C+]')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
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      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x95d60a0>"
      ]
     },
     "execution_count": 42,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "False\n",
      "False\n"
     ]
    }
   ],
   "source": [
    "for b in m.GetBonds():\n",
    "    print(b.GetIsConjugated())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "mn = Chem.MolFromSmiles('N-C=[N+]')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
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      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x95c1ed8>"
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     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mn"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "True\n",
      "True\n"
     ]
    }
   ],
   "source": [
    "for b in mn.GetBonds():\n",
    "    print(b.GetIsConjugated())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "mo = Chem.MolFromSmiles('[O-]-C=O')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x95c1960>"
      ]
     },
     "execution_count": 53,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mo"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "True\n",
      "True\n"
     ]
    }
   ],
   "source": [
    "for b in mo.GetBonds():\n",
    "    print(b.GetIsConjugated())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
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