RdKit idioms: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
(no comment) |
||
Line 1: | Line 1: | ||
here we collect together bits of code that you can use in rdkit to get the work done. | 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 | |||
Revision as of 20:27, 4 November 2014
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)