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leelasd/GetFeatures_RDKit.py

Created December 18, 2017 21:25
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Getting RDKit Pharmacopore Features
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GetFeatures_RDKit.py
from rdkit import Chem
from rdkit.Chem import ChemicalFeatures
from rdkit import RDConfig
import os
fdef=os.path.join(RDConfig.RDDataDir,'BaseFeatures.fdef')
featFactory = ChemicalFeatures.BuildFeatureFactory(fdef)
m = Chem.MolFromMolFile('OO.mol')
#m = Chem.MolFromSmiles('CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F')
feats = featFactory.GetFeaturesForMol(m)
for i in range(len(feats)):
print(feats[i].GetFamily(),feats[i].GetType())
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