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ChemicalFeatures.FreeChemicalFeature --+ | FeatMapPoint
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weight = 0.0
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featDirs = None hash(x) |
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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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