ptosco/FMCSPlatformDep.ipynb

## FMCSPlatformDep.ipynb
{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit WARNING: [18:14:31] Enabling RDKit 2020.03.1dev1 jupyter extensions\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import rdFMCS\n",
    "from rdkit.Chem.Draw import IPythonConsole"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "m1_smi = \"C1CCCCN1CCCN\"\n",
    "m2_smi = \"C1C=CCCN1CCCN\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "m1 = Chem.MolFromSmiles(m1_smi)\n",
    "m2 = Chem.MolFromSmiles(m2_smi)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f0b73bc1530>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f0b73bc1580>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "ps = rdFMCS.MCSParameters()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "ps.SetAtomTyper(rdFMCS.AtomCompare.CompareAny)\n",
    "ps.SetBondTyper(rdFMCS.BondCompare.CompareAny)\n",
    "ps.BondCompareParameters.RingMatchesRingOnly = False\n",
    "ps.BondCompareParameters.CompleteRingsOnly = True\n",
    "ps.AtomCompareParameters.MatchValences = False"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "res = rdFMCS.FindMCS((m1, m2), ps)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "10"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.numAtoms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "10"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.numBonds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'[#6]1-&@[#6]-,=;@[#6]-&@[#6]-&@[#6]-&@[#7]-&@1-&!@[#6]-&!@[#6]-&!@[#6]-&!@[#7]'"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.smartsString"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "ps = rdFMCS.MCSParameters()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [],
   "source": [
    "ps.SetAtomTyper(rdFMCS.AtomCompare.CompareAny)\n",
    "ps.SetBondTyper(rdFMCS.BondCompare.CompareAny)\n",
    "ps.BondCompareParameters.RingMatchesRingOnly = False\n",
    "ps.BondCompareParameters.CompleteRingsOnly = False\n",
    "ps.AtomCompareParameters.MatchValences = False"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "res = rdFMCS.FindMCS((m1, m2), ps)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "10"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.numAtoms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "10"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.numBonds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'[#6]1-[#6]-,=[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#7]'"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.smartsString"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f0b928aa670>"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromSmarts(res.smartsString)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "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": "3.6.9"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}