rdkit.Chem.Subshape.SubshapeBuilder module — The RDKit 2016.09.1 documentation

# 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

class `rdkit.Chem.Subshape.SubshapeBuilder.` `SubshapeCombineOperations`

  Bases: `object`

  `INTERSECT` = 2
  `SUM` = 1
  `UNION` = 0