rdkit.Chem.Subshape.SubshapeBuilder module¶
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class
rdkit.Chem.Subshape.SubshapeBuilder.SubshapeBuilder¶ Bases:
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CombineSubshapes(subshape1, subshape2, operation=0)¶
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GenerateSubshapeShape(cmpd, confId=-1, addSkeleton=True, **kwargs)¶
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GenerateSubshapeSkeleton(shape, conf=None, terminalPtsOnly=False, skelFromConf=True)¶
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SampleSubshape(subshape1, newSpacing)¶
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featFactory= None¶
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fraction= 0.25¶
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gridDims= (20, 15, 10)¶
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gridSpacing= 0.5¶
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nbrCount= 7¶
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stepSize= 1.0¶
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terminalPtRadScale= 0.75¶
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winRad= 3.0¶
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