rdkit.Chem.FeatMaps.FeatMapPoint.FeatMapPoint

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

source code

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

Instance Methods | [hide private]
__init__(self, *args, **kwargs) __init__( (object)arg1, (str)arg2) -> None : | source code
initFromFeat(self, 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 | source code
GetDist2(self, other) >>> from rdkit import Geometry... | source code
GetDirMatch(self, 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 | source code
Inherited from `rdChemicalFeatures.FreeChemicalFeature`: `GetFamily`, `GetId`, `GetPos`, `GetType`, `SetFamily`, `SetId`, `SetPos`, `SetType`, `__getinitargs__`, `__reduce__` Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Class Variables | [hide private]
| weight = `0.0`
| featDirs = `None` hash(x)
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
    __init__( (object)arg1, (str)arg2) -> None :

        C++ signature :
            void __init__(_object*,std::string)

    __init__( (object)arg1) -> None :
        Default Constructor

        C++ signature :
            void __init__(_object*)

    __init__( (object)arg1, (str)family, (str)type, (Point3D)loc [, (int)id=-1]) -> None :
        Constructor with family, type and location specified

        C++ signature :
            void __init__(_object*,std::string,std::string,RDGeom::Point3D [,int=-1])

    __init__( (object)arg1, (str)family, (Point3D)loc) -> None :
        constructor with family and location specified, empty type and id

        C++ signature :
            void __init__(_object*,std::string,RDGeom::Point3D)
Overrides: object.__init__ (inherited documentation)

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

### GetDist2(self, other) | source code
    >>> 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

### GetDirMatch(self, other, useBest=True) | source code
    >>> 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