Chem.ChemicalFeatures

Package Chem :: Module ChemicalFeatures |
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# Module ChemicalFeatures

source code

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

Function Details | [hide private]

### BuildFeatureFactory(...) | source code
    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(...) | source code
    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])