Package rdkit :: Package Chem :: Module rdMolChemicalFeatures

Module rdMolChemicalFeatures

Module containing from chemical feature and functions to generate the

Classes

[hide private]

MolChemicalFeature
Class to represent a chemical feature.

MolChemicalFeatureFactory
Class to featurize a molecule

Functions

[hide private]

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

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

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

Variables

[hide private]

__package__ = None

Function Details

[hide private]

BuildFeatureFactory(...)


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

    C++ signature :
        RDKit::MolChemicalFeatureFactory* BuildFeatureFactory(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

BuildFeatureFactoryFromString(...)


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

    C++ signature :
        RDKit::MolChemicalFeatureFactory* BuildFeatureFactoryFromString(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

GetAtomMatch(...)


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])