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(...) Construct a feature factory given a feature definition in a file... | source code
BuildFeatureFactoryFromString(...) Construct a feature factory given a feature definition block... | source code
GetAtomMatch(...) Returns an empty list if any of the features passed in share an atom. | source code

Function Details | [hide private]

### BuildFeatureFactory(...) | source code
    Construct a feature factory given a feature definition in a file
    C++ signature:
        BuildFeatureFactory(std::string) -> RDKit::MolChemicalFeatureFactory*

### BuildFeatureFactoryFromString(...) | source code
    Construct a feature factory given a feature definition block
    C++ signature:
        BuildFeatureFactoryFromString(std::string) -> RDKit::MolChemicalFeatureFactory*

### GetAtomMatch(...) | source code
    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:
        GetAtomMatch(boost::python::api::object featMatch, int maxAts=1024) -> boost::python::api::object