Package rdkit :: Package Chem :: Module rdMolChemicalFeatures :: Class MolChemicalFeatureFactory

class MolChemicalFeatureFactory

 object --+    
          |    
??.instance --+
              |
             MolChemicalFeatureFactory

Class to featurize a molecule

Instance Methods

[hide private]

GetFeatureDefs(...)
GetFeatureDefs( (MolChemicalFeatureFactory)arg1) -> dict : Get a dictionary with SMARTS definitions for each feature type

GetFeatureFamilies(...)
GetFeatureFamilies( (MolChemicalFeatureFactory)arg1) -> tuple : Get a tuple of feature types

GetFeaturesForMol(self, mol, includeOnly='') source code

GetMolFeature(...)
GetMolFeature( (MolChemicalFeatureFactory)arg1, (Mol)mol, (int)idx [, (str)includeOnly='' [, (bool)recompute=True]]) -> MolChemicalFeature : returns a particular feature (by index)

GetNumFeatureDefs(...)
GetNumFeatureDefs( (MolChemicalFeatureFactory)arg1) -> int : Get the number of feature definitions

GetNumMolFeatures(...)
GetNumMolFeatures( (MolChemicalFeatureFactory)arg1, (Mol)mol [, (str)includeOnly='']) -> int : Get the number of features the molecule has

__init__(...)
Raises an exception...

__reduce__(...)

Inherited from unreachable.instance: __new__

Method Details

[hide private]

GetFeatureDefs(...)


GetFeatureDefs( (MolChemicalFeatureFactory)arg1) -> dict :
    Get a dictionary with SMARTS definitions for each feature type

    C++ signature :
        boost::python::dict GetFeatureDefs(RDKit::MolChemicalFeatureFactory)

GetFeatureFamilies(...)


GetFeatureFamilies( (MolChemicalFeatureFactory)arg1) -> tuple :
    Get a tuple of feature types

    C++ signature :
        boost::python::tuple GetFeatureFamilies(RDKit::MolChemicalFeatureFactory)

GetMolFeature(...)


GetMolFeature( (MolChemicalFeatureFactory)arg1, (Mol)mol, (int)idx [, (str)includeOnly='' [, (bool)recompute=True]]) -> MolChemicalFeature :
    returns a particular feature (by index)

    C++ signature :
        boost::shared_ptr<RDKit::MolChemicalFeature> GetMolFeature(RDKit::MolChemicalFeatureFactory,RDKit::ROMol,int [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='' [,bool=True]])

GetNumFeatureDefs(...)


GetNumFeatureDefs( (MolChemicalFeatureFactory)arg1) -> int :
    Get the number of feature definitions

    C++ signature :
        int GetNumFeatureDefs(RDKit::MolChemicalFeatureFactory {lvalue})

GetNumMolFeatures(...)


GetNumMolFeatures( (MolChemicalFeatureFactory)arg1, (Mol)mol [, (str)includeOnly='']) -> int :
    Get the number of features the molecule has

    C++ signature :
        int GetNumMolFeatures(RDKit::MolChemicalFeatureFactory,RDKit::ROMol [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=''])

init(...)
(Constructor)

Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

reduce(...)

Overrides: object.__reduce__: (inherited documentation)