rdkit.Chem.FeatMaps.FeatMapPoint module

class rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint((object)self, (str)pickle)

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, (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, (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