{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": { "collapsed": true }, "outputs": [], "source": [ "from rdkit import Chem\n", "from rdkit.Chem import Draw\n", "from rdkit.Chem.Draw import IPythonConsole\n", "IPythonConsole.ipython_useSVG = True\n", "mol = Chem.MolFromSmiles(\"C1NCCC1\")\n", "atoms = mol.GetNumAtoms()\n", "for idx in range( atoms ):\n", " mol.GetAtomWithIdx( idx ).SetProp( 'molAtomMapNumber', str(mol.GetAtomWithIdx( idx ).GetAtomicNum()) )\n" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "collapsed": false }, "outputs": [ { "data": { "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAIAAADCEh9HAAAABmJLR0QA/wD/AP+gvaeTAAAaQUlE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\nrwAAAABJRU5ErkJggg==\n", "image/svg+xml": [ "\n", "\n", " \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "C:6\n", "NH:7\n", "C:6\n", "C:6\n", "C:6\n", "\n" ], "text/plain": [ "" ] }, "execution_count": 2, "metadata": {}, "output_type": "execute_result" } ], "source": [ "mol" ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "collapsed": true }, "outputs": [], "source": [ "mol = Chem.MolFromSmiles(\"C1NCCC1\")\n", "atoms = mol.GetNumAtoms()\n", "for idx in range( atoms ):\n", " mol.GetAtomWithIdx( idx ).SetProp( 'molAtomMapNumber', str(mol.GetAtomWithIdx( idx ).GetIdx()) )\n", "a = mol.GetAtomWithIdx(0)" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "collapsed": false }, "outputs": [ { "data": { "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAIAAADCEh9HAAAABmJLR0QA/wD/AP+gvaeTAAAZF0lE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\n", "image/svg+xml": [ "\n", "\n", " \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "C:0\n", "NH:1\n", "C:2\n", "C:3\n", "C:4\n", "\n" ], "text/plain": [ "" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "mol" ] }, { "cell_type": "code", "execution_count": 11, "metadata": { "collapsed": true }, "outputs": [], "source": [ "def mol_with_atom_index( mol ):\n", " atoms = mol.GetNumAtoms()\n", " for idx in range( atoms ):\n", " mol.GetAtomWithIdx( idx ).SetProp( 'molAtomMapNumber', str( mol.GetAtomWithIdx( idx ).GetIdx() ) )\n", " return mol" ] }, { "cell_type": "code", "execution_count": 12, "metadata": { "collapsed": true }, "outputs": [], "source": [ "mol = Chem.MolFromSmiles( \"C1CC2=C3C(=CC=C2)C(=CN3C1)[C@H]4[C@@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65\" )" ] }, { "cell_type": "code", "execution_count": 13, "metadata": { "collapsed": false }, "outputs": [ { "data": { "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAIAAADCEh9HAAAABmJLR0QA/wD/AP+gvaeTAAAgAElE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\nosM4AAAAAElFTkSuQmCC\n", "image/svg+xml": [ "\n", "\n", " \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "N\n", "O\n", "NH\n", "O\n", "NH\n", "\n" ], "text/plain": [ "" ] }, "execution_count": 13, "metadata": {}, "output_type": "execute_result" } ], "source": [ "mol" ] }, { "cell_type": "code", "execution_count": 14, "metadata": { "collapsed": false }, "outputs": [ { "data": { "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAIAAADCEh9HAAAABmJLR0QA/wD/AP+gvaeTAAAgAElE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\n", "image/svg+xml": [ "\n", "\n", " \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "C:0\n", "C:1\n", "C:2\n", "C:3\n", "C:4\n", "C:5\n", "C:6\n", "C:7\n", "C:8\n", "C:9\n", "N:10\n", "C:11\n", "C:12\n", "C:13\n", "C:14\n", "O:15\n", "NH:16\n", "C:17\n", "O:18\n", "C:19\n", "C:20\n", "NH:21\n", "C:22\n", "C:23\n", "C:24\n", "C:25\n", "C:26\n", "C:27\n", "\n" ], "text/plain": [ "" ] }, "execution_count": 14, "metadata": {}, "output_type": "execute_result" } ], "source": [ "mol_with_atom_index(mol)" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "collapsed": true }, "outputs": [], "source": [] } ], "metadata": { "anaconda-cloud": {}, "kernelspec": { "display_name": "Python [default]", "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" } }, "nbformat": 4, "nbformat_minor": 2 }