Package rdkit :: Package Chem :: Package FeatMaps :: Module FeatMapPoint :: Class FeatMapPoint

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# Class FeatMapPoint

source code

    ChemicalFeatures.FreeChemicalFeature --+
                                           |
                                          FeatMapPoint

Instance Methods | [hide private]

__init__(self, *args, **kwargs) | source code

initFromFeat(self, feat) >>> 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 | source code

GetDist2(self, other) | source code

GetDirMatch(self, other, useBest=True) >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0)) >>> fmp = FeatMapPoint() >>> fmp.initFromFeat(sfeat) >>> fmp.GetDirMatch(sfeat) 1.0 | source code

Class Variables | [hide private]

| weight = `0.0`
| featDirs = `None` hash(x)

Method Details | [hide private]

### initFromFeat(self, feat)

source code

    >>> 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

### GetDist2(self, other)

source code

    >>> 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

### GetDirMatch(self, other, useBest=True)

source code

    >>> 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