rdkit.Chem.rdMolChemicalFeatures.MolChemicalFeatureFactory

Package rdkit :: Package Chem :: Module rdMolChemicalFeatures :: Class MolChemicalFeatureFactory |
[hide private]
[frames] | no frames]

# Class MolChemicalFeatureFactory

     object --+
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    ??.instance --+
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                 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 |
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__(...) helper for pickle |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Properties | [hide private]
Inherited from `object`: `__class__`

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__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)