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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 """ 78 -def DefaultSigFactory(fdefFile=None, 9 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, 19 skipFeats=('ZnBinder','LumpedHydrophobe'), 20 minPointCount=minPointCount, 21 maxPointCount=maxPointCount, 22 trianglePruneBins=False) 23 factory.SetBins(tuple(bins)) 24 factory.Init() 25 return factory26
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