rdkit.Chem.FeatMaps.FeatMapPoint module — The RDKit 2016.09.1 documentation

# rdkit.Chem.FeatMaps.FeatMapPoint module

class `rdkit.Chem.FeatMaps.FeatMapPoint.` `FeatMapPoint`(*args, **kwargs)

  Bases: `rdkit.Chem.rdChemicalFeatures.FreeChemicalFeature`

  `GetDirMatch`(other, useBest=True)

        >>> from rdkit import Geometry
        >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0))
        >>> fmp = FeatMapPoint()
        >>> fmp.initFromFeat(sfeat)
        >>> fmp.GetDirMatch(sfeat)
        1.0

        >>> sfeat.featDirs=[Geometry.Point3D(0,0,1),Geometry.Point3D(0,0,-1)]
        >>> fmp.featDirs=[Geometry.Point3D(0,0,1),Geometry.Point3D(1,0,0)]
        >>> fmp.GetDirMatch(sfeat)
        1.0
        >>> fmp.GetDirMatch(sfeat,useBest=True)
        1.0
        >>> fmp.GetDirMatch(sfeat,useBest=False)
        0.0

        >>> sfeat.featDirs=[Geometry.Point3D(0,0,1)]
        >>> fmp.GetDirMatch(sfeat,useBest=False)
        0.5

        >>> sfeat.featDirs=[Geometry.Point3D(0,0,1)]
        >>> fmp.featDirs=[Geometry.Point3D(0,0,-1)]
        >>> fmp.GetDirMatch(sfeat)
        -1.0
        >>> fmp.GetDirMatch(sfeat,useBest=False)
        -1.0

  `GetDist2`(other)

        >>> from rdkit import Geometry
        >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0))
        >>> fmp = FeatMapPoint()
        >>> fmp.initFromFeat(sfeat)
        >>> fmp.GetDist2(sfeat)
        0.0
        >>> sfeat.SetPos(Geometry.Point3D(2,0,0))
        >>> fmp.GetDist2(sfeat)
        4.0

  `featDirs` = None
  `initFromFeat`(feat)

        >>> from rdkit import Geometry
        >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0))
        >>> fmp = FeatMapPoint()
        >>> fmp.initFromFeat(sfeat)
        >>> fmp.GetFamily()==sfeat.GetFamily()
        True
        >>> fmp.GetType()==sfeat.GetType()
        True
        >>> list(fmp.GetPos())
        [0.0, 0.0, 0.0]
        >>> fmp.featDirs == []
        True

        >>> sfeat.featDirs = [Geometry.Point3D(1.0,0,0)]
        >>> fmp.initFromFeat(sfeat)
        >>> len(fmp.featDirs)
        1

  `weight` = 0.0