Chem.FeatMaps.FeatMapPoint.FeatMapPoint

Package Chem :: Package FeatMaps :: Module FeatMapPoint :: Class FeatMapPoint |
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[frames] | no frames]

# Class FeatMapPoint

source code

                            object --+
                                     |
                           ??.instance --+
                                         |
    rdChemicalFeatures.FreeChemicalFeature --+
                                             |
                                            FeatMapPoint

Instance Methods | [hide private]
__init__(self, *args, **kwargs) C++ signature:... | source code
initFromFeat(self, feat) >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0))... | source code
GetDist2(self, other) >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0))... | source code
GetDirMatch(self, other, useBest=True) >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0))... | source code
Inherited from `rdChemicalFeatures.FreeChemicalFeature`: `GetFamily`, `GetPos`, `GetType`, `SetFamily`, `SetPos`, `SetType`, `__getinitargs__`, `__reduce__` Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Class Variables | [hide private]
| weight = `0.0`
| featDirs = `None`
Inherited from `rdChemicalFeatures.FreeChemicalFeature`: `__instance_size__`, `__safe_for_unpickling__`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### __init__(self, *args, **kwargs) (Constructor) | source code
    C++ signature:
        __init__(_object*, std::string) -> void*

    Default Constructor
    C++ signature:
        __init__(_object*) -> void*

    Constructor with family, type and location specified
    C++ signature:
        __init__(_object*, std::string family, std::string type, RDGeom::Point3D loc) -> void*

    constructor with family and location specified, empty type
    C++ signature:
        __init__(_object*, std::string family, RDGeom::Point3D loc) -> void*
Overrides: rdChemicalFeatures.FreeChemicalFeature.__init__ (inherited documentation)

### 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