{"nbformat_minor": 0, "cells": [{"execution_count": 4, "cell_type": "code", "source": "from rdkit import Chem\nfrom rdkit.Chem import Descriptors\nfrom numpy.random import permutation ", "outputs": [], "metadata": {"collapsed": true, "trusted": true}}, {"execution_count": 2, "cell_type": "code", "source": "smiles1 = \"CC(NC(=O)Nc1nccs1)C1CC1\"\nsmiles2 = \"CC1(C)SC2C(N)C(=O)N2C1C(=O)O\"", "outputs": [], "metadata": {"collapsed": true, "trusted": true}}, {"execution_count": 38, "cell_type": "code", "source": "mol1 = Chem.MolFromSmiles(smiles1)\nprint Chem.MolToSmiles(mol1)\nprint Descriptors.Chi3v(mol1)\norder = permutation(range(mol1.GetNumAtoms())).tolist()\nmol1R = Chem.RenumberAtoms(mol1, order)\nprint Descriptors.Chi3v(mol1R)\nprint Chem.MolToSmiles(mol1R)", "outputs": [{"output_type": "stream", "name": "stdout", "text": "CC(NC(=O)Nc1nccs1)C1CC1\n2.9071859893\n2.94464346787\nCC(NC(=O)Nc1nccs1)C1CC1\n"}], "metadata": {"collapsed": false, "trusted": true}}, {"execution_count": 87, "cell_type": "code", "source": "mol2 = Chem.MolFromSmiles(smiles2)\nprint Chem.MolToSmiles(mol2)\nprint Descriptors.Chi4v(mol2)\norder = permutation(range(mol2.GetNumAtoms())).tolist()\nmol2R = Chem.RenumberAtoms(mol2, order)\nprint Descriptors.Chi4v(mol2R)\nprint Chem.MolToSmiles(mol2R)", "outputs": [{"output_type": "stream", "name": "stdout", "text": "CC1(C)SC2C(N)C(=O)N2C1C(=O)O\n3.57797915412\n3.57221380545\nCC1(C)SC2C(N)C(=O)N2C1C(=O)O\n"}], "metadata": {"collapsed": false, "trusted": true}}], "nbformat": 4, "metadata": {"kernelspec": {"display_name": "Python 2", "name": "python2", "language": "python"}, "language_info": {"mimetype": "text/x-python", "nbconvert_exporter": "python", "version": "2.7.9", "name": "python", "file_extension": ".py", "pygments_lexer": "ipython2", "codemirror_mode": {"version": 2, "name": "ipython"}}}}