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object --+ | ??.instance --+ | rdChemicalFeatures.FreeChemicalFeature --+ | FeatMapPoint
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Inherited from Inherited from |
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weight = 0.0
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featDirs = None
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Inherited from |
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__init__( (object)arg1, (str)arg2) -> None : C++ signature : void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) __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::__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)arg1, (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)
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>>> 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 |
>>> 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 |
>>> 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 |
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