SmartsSelfAndNbrs

SmartsSelfAndNbrs.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import sys\n",
    "import re\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw import IPythonConsole"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "def getSmarts(atom):\n",
    "    nh = 0\n",
    "    for nbr in atom.GetNeighbors():\n",
    "        if (nbr.GetAtomicNum() == 1):\n",
    "            nh += 1\n",
    "    return '[{0:s};X{1:d};H{2:d}]'.format(\n",
    "        re.sub('[\\[\\]]', '', atom.GetSmarts()), atom.GetTotalDegree(),\n",
    "        atom.GetNumExplicitHs() + atom.GetNumImplicitHs() + nh)\n",
    "\n",
    "def getSmartsSelfAndNbr(mol):\n",
    "    smartsSet = set()\n",
    "    for atom in mol.GetAtoms():\n",
    "        if (atom.GetAtomicNum() == 1):\n",
    "            continue\n",
    "        selfSmarts = getSmarts(atom)\n",
    "        nbrSmarts = []\n",
    "        for nbr in atom.GetNeighbors():\n",
    "            bt = ''\n",
    "            bondType = mol.GetBondBetweenAtoms(\n",
    "                atom.GetIdx(), nbr.GetIdx()).GetBondType()\n",
    "            if (bondType == Chem.rdchem.BondType.DOUBLE):\n",
    "                bt = '='\n",
    "            elif (bondType == Chem.rdchem.BondType.TRIPLE):\n",
    "                bt = '#'\n",
    "            nbrSmarts.append(bt + getSmarts(nbr))\n",
    "        nNbr = len(nbrSmarts)\n",
    "        if (nNbr):\n",
    "            for i in range(nNbr - 1):\n",
    "                selfSmarts += '(' + nbrSmarts[i] + ')'\n",
    "            selfSmarts += nbrSmarts[-1]\n",
    "        smartsSet.add(selfSmarts)\n",
    "    return list(smartsSet)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "mol = Chem.MolFromSmiles('CCOCCn1c(C2CC[NH+](CCc3ccc(C(C)(C)C(=O)[O-])cc3)CC2)nc2ccccc21')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "image/png": 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Ex8dLeXl5k+dLSkpkxIgR0rZtW5k7d65UV1ebpzBSBYPQCry9ZIl069ZNrl27JiIihw8f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\nkIiI7Nr/Ay8+qLhkJ6zWAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x23f208d9260>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "s = getSmartsSelfAndNbr(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['[c;X3;H0]([n;X2;H0])([c;X3;H1])[c;X3;H0]',\n",
       " '[O;X1;H0]=[C;X3;H0]',\n",
       " '[c;X3;H0]([c;X3;H1])([C;X4;H0])[c;X3;H1]',\n",
       " '[NH+;X4;H1]([C;X4;H2])([C;X4;H2])[C;X4;H2]',\n",
       " '[C;X4;H2]([NH+;X4;H1])[C;X4;H2]',\n",
       " '[n;X3;H0]([C;X4;H2])([c;X3;H0])[c;X3;H0]',\n",
       " '[c;X3;H0]([n;X3;H0])([C;X4;H1])[n;X2;H0]',\n",
       " '[c;X3;H0]([c;X3;H1])([n;X3;H0])[c;X3;H0]',\n",
       " '[O;X2;H0]([C;X4;H2])[C;X4;H2]',\n",
       " '[C;X4;H3][C;X4;H2]',\n",
       " '[c;X3;H1]([c;X3;H0])[c;X3;H1]',\n",
       " '[O-;X1;H0][C;X3;H0]',\n",
       " '[C;X4;H0]([c;X3;H0])([C;X4;H3])([C;X4;H3])[C;X3;H0]',\n",
       " '[C;X4;H2]([C;X4;H2])[C;X4;H1]',\n",
       " '[c;X3;H1]([c;X3;H1])[c;X3;H1]',\n",
       " '[C;X4;H2]([C;X4;H2])[NH+;X4;H1]',\n",
       " '[n;X2;H0]([c;X3;H0])[c;X3;H0]',\n",
       " '[C;X4;H3][C;X4;H0]',\n",
       " '[c;X3;H0]([C;X4;H2])([c;X3;H1])[c;X3;H1]',\n",
       " '[c;X3;H1]([c;X3;H1])[c;X3;H0]',\n",
       " '[C;X4;H2]([C;X4;H3])[O;X2;H0]',\n",
       " '[C;X4;H2]([C;X4;H2])[n;X3;H0]',\n",
       " '[C;X4;H2]([C;X4;H1])[C;X4;H2]',\n",
       " '[C;X3;H0]([C;X4;H0])(=[O;X1;H0])[O-;X1;H0]',\n",
       " '[C;X4;H1]([c;X3;H0])([C;X4;H2])[C;X4;H2]',\n",
       " '[C;X4;H2]([C;X4;H2])[c;X3;H0]',\n",
       " '[C;X4;H2]([O;X2;H0])[C;X4;H2]']"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "s"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "image/png": 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      "text/plain": [
       "<PIL.Image.Image image mode=RGBA size=1600x1050 at 0x23F20C3EF28>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smartMols = [Chem.MolFromSmarts(q) for q in s]\n",
    "Draw.MolsToGridImage(smartMols, legends = [str(mol.GetSubstructMatches(m)) for m in smartMols],\n",
    "                     subImgSize = (400, 150), molsPerRow = 4,useSVG =False)"
   ]
  },
  {
   "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": "3.5.1"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 0
}