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1 # 2 # Copyright (C) 2002-2009 greg Landrum and Rational Discovery LLC 3 # 4 """ module with functionality for 2D pharmacophores 5 6 """ 7 89 -def DefaultSigFactory(fdefFile=None, minPointCount=2, maxPointCount=3, 10 bins=[(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (7, 8), (8, 100)]):11 from rdkit.Chem.Pharm2D import SigFactory 12 from rdkit.Chem import ChemicalFeatures 13 if fdefFile is None: 14 from rdkit import RDConfig 15 import os.path 16 fdefFile = os.path.join(RDConfig.RDDataDir, 'BaseFeatures.fdef') 17 featFactory = ChemicalFeatures.BuildFeatureFactory(fdefFile, ) 18 factory = SigFactory.SigFactory(featFactory, skipFeats=('ZnBinder', 'LumpedHydrophobe'), 19 minPointCount=minPointCount, maxPointCount=maxPointCount, 20 trianglePruneBins=False) 21 factory.SetBins(tuple(bins)) 22 factory.Init() 23 return factory24
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