rdkit.Chem.FeatMaps.FeatMapPoint module

class rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint(self)

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

class rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint(self, pickle: bytes)

class rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint(self, family: str, type: str, loc: rdkit.Geometry.rdGeometry.Point3D, id: int = -1)

class rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint(self, family: str, loc: rdkit.Geometry.rdGeometry.Point3D)

Bases: FreeChemicalFeature

Overloaded function.

1. __init__(self) -> None

Default Constructor

2. __init__(self, pickle: str) -> None

Constructor from a pickle string

3. __init__(self, pickle: bytes) -> None

Constructor from a pickle bytes

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

Constructor with family, type and location specified

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

constructor with family and location specified, empty type and id

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