Package Chem :: Module ChemicalFeatures
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Module ChemicalFeatures

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Functions [hide private]
 
MCFF_GetFeaturesForMol(self, mol, includeOnly='') source code
 
BuildFeatureFactory(...)
BuildFeatureFactory( (str)arg1) -> MolChemicalFeatureFactory :...
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BuildFeatureFactoryFromString(...)
BuildFeatureFactoryFromString( (str)arg1) -> MolChemicalFeatureFactory :...
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GetAtomMatch(...)
GetAtomMatch( (AtomPairsParameters)featMatch [, (int)maxAts=1024]) -> object : Returns an empty list if any of the features passed in share an atom.
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Function Details [hide private]

BuildFeatureFactory(...)

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BuildFeatureFactory( (str)arg1) -> MolChemicalFeatureFactory :
    Construct a feature factory given a feature definition in a file

    C++ signature :
        RDKit::MolChemicalFeatureFactory* BuildFeatureFactory(std::string)

BuildFeatureFactoryFromString(...)

source code 

BuildFeatureFactoryFromString( (str)arg1) -> MolChemicalFeatureFactory :
    Construct a feature factory given a feature definition block

    C++ signature :
        RDKit::MolChemicalFeatureFactory* BuildFeatureFactoryFromString(std::string)

GetAtomMatch(...)

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GetAtomMatch( (AtomPairsParameters)featMatch [, (int)maxAts=1024]) -> object :
    Returns an empty list if any of the features passed in share an atom.
     Otherwise a list of lists of atom indices is returned.
    

    C++ signature :
        boost::python::api::object GetAtomMatch(boost::python::api::object [,int=1024])