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(...)
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