I'm trying to understand how the RDKit pharmacophore features work; tried this
fragment from a previous post:
import os
from rdkit import Chem
from rdkit.Chem import ChemicalFeatures
from rdkit import Geometry
from rdkit import RDConfig
from rdkit.Chem import AllChem
from rdkit.Chem.Pharm3D import Pharmacophore, EmbedLib
m1 = Chem.MolFromSmiles('Cc1ccccc1')
FEATURE_DEF_FILE = os.path.join(RDConfig.RDDataDir,'BaseFeatures.fdef')
feat_factory = ChemicalFeatures.BuildFeatureFactory(FEATURE_DEF_FILE)
feats = feat_factory.GetFeaturesForMol(m1)
pcophore = Pharmacophore.Pharmacophore(feats)
I get an immediate CTD on the call to Pharmacophore.Pharmacophore(feats)
32-bit Python 2.7; windows 7; RDKit binaries from RDKit_2013_09_2.win32.py27
Any ideas?
Cheers,
Steve.
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