rdkit.Chem.FeatMaps.FeatMapPoint module — The RDKit 2025.09.6 documentation

# rdkit.Chem.FeatMaps.FeatMapPoint module

class rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint((object)self, (str)pickle) → None :

  Bases: `FreeChemicalFeature`

  > C++ signature :

  >   void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

  __init__( (object)self) -> None :

    Default Constructor

    C++ signature :

      void __init__(_object*)

  __init__( (object)self, (str)family, (str)type, (rdkit.Geometry.rdGeometry.Point3D)loc [, (int)id=-1]) -> None :

    Constructor with family, type and location specified

    C++ signature :

      void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDGeom::Point3D [,int=-1])

  __init__( (object)self, (str)family, (rdkit.Geometry.rdGeometry.Point3D)loc) -> None :

    constructor with family and location specified, empty type and id

    C++ signature :

      void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDGeom::Point3D)

  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