RdKit idioms: Difference between revisions
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m (Frodo moved page Rdkit idioms to RdKit idioms without leaving a redirect: correct branding) |
Revision as of 04:18, 1 October 2015
here we collect together bits of code that you can use in rdkit to get the work done.
from rdkit import Chem,DataStructs import time,random from collections import defaultdict import psycopg2 from rdkit.Chem import Draw,PandasTools,rdMolDescriptors from rdkit.Chem.Draw import IPythonConsole from rdkit import rdBase from __future__ import print_function import requests from xml.etree import ElementTree import pandas as pd
from rdkit.Chem import MolFromSmiles, RDKFingerprint from rdkit.DataStructs import TanimotoSimilarity m1 = MolFromSmiles('c1ccccc1') m2 = MolFromSmiles('c1ccccc1CCCC') fp1 = RDKFingerprint(m1) fp2 = RDKFingerprint(m2) print TanimotoSimilarity(fp1, fp2)