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