Package rdkit :: Package Chem :: Module rdMolChemicalFeatures :: Class MolChemicalFeature

class MolChemicalFeature

 object --+    
          |    
??.instance --+
              |
             MolChemicalFeature

Class to represent a chemical feature.
These chemical features may or may not have been derived from molecule object;
i.e. it is possible to have a chemical feature that was created just from its type
and location.

Instance Methods

[hide private]

ClearCache(...)
ClearCache( (MolChemicalFeature)arg1) -> None : Clears the cache used to store position information.

GetAtomIds(...)
GetAtomIds( (MolChemicalFeature)arg1) -> object : Get the IDs of the atoms that participate in the feature

GetFactory(...)
GetFactory( (MolChemicalFeature)arg1) -> MolChemicalFeatureFactory : Get the factory used to generate this feature

GetFamily(...)
GetFamily( (MolChemicalFeature)arg1) -> str : Get the family to which the feature belongs; donor, acceptor, etc.

GetId(...)
GetId( (MolChemicalFeature)arg1) -> int : Returns the identifier of the feature

GetMol(...)
GetMol( (MolChemicalFeature)arg1) -> Mol : Get the molecule used to derive the features

GetPos(...)
GetPos( (MolChemicalFeature)self [, (int)confId=-1]) -> Point3D : Get the location of the chemical feature

GetType(...)
GetType( (MolChemicalFeature)arg1) -> str : Get the specific type for the feature

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

__reduce__(...)

Inherited from unreachable.instance: __new__

Method Details

[hide private]

ClearCache(...)


ClearCache( (MolChemicalFeature)arg1) -> None :
    Clears the cache used to store position information.

    C++ signature :
        void ClearCache(RDKit::MolChemicalFeature {lvalue})

GetAtomIds(...)


GetAtomIds( (MolChemicalFeature)arg1) -> object :
    Get the IDs of the atoms that participate in the feature

    C++ signature :
        _object* GetAtomIds(RDKit::MolChemicalFeature)

GetFactory(...)


GetFactory( (MolChemicalFeature)arg1) -> MolChemicalFeatureFactory :
    Get the factory used to generate this feature

    C++ signature :
        RDKit::MolChemicalFeatureFactory const* GetFactory(RDKit::MolChemicalFeature {lvalue})

GetFamily(...)


GetFamily( (MolChemicalFeature)arg1) -> str :
    Get the family to which the feature belongs; donor, acceptor, etc.

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetFamily(RDKit::MolChemicalFeature {lvalue})

GetId(...)


GetId( (MolChemicalFeature)arg1) -> int :
    Returns the identifier of the feature
    

    C++ signature :
        int GetId(RDKit::MolChemicalFeature {lvalue})

GetMol(...)


GetMol( (MolChemicalFeature)arg1) -> Mol :
    Get the molecule used to derive the features

    C++ signature :
        RDKit::ROMol const* GetMol(RDKit::MolChemicalFeature {lvalue})

GetPos(...)


GetPos( (MolChemicalFeature)self [, (int)confId=-1]) -> Point3D :
    Get the location of the chemical feature

    C++ signature :
        RDGeom::Point3D GetPos(RDKit::MolChemicalFeature {lvalue} [,int=-1])

GetType(...)


GetType( (MolChemicalFeature)arg1) -> str :
    Get the specific type for the feature

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetType(RDKit::MolChemicalFeature {lvalue})

init(...)
(Constructor)

Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

reduce(...)

Overrides: object.__reduce__: (inherited documentation)