rdkit.Chem.rdChemicalFeatures module — The RDKit 2025.09.6 documentation

# rdkit.Chem.rdChemicalFeatures module

Module containing free chemical feature functionality These are features that are not associated with molecules. They are typically derived from pharmacophores and site-maps.

class rdkit.Chem.rdChemicalFeatures.FreeChemicalFeature((object)self, (str)pickle) → None :

  Bases: `instance`

  Class to represent free chemical features. These chemical features are not associated with a molecule, though they can be matched to molecular features

  > C++ signature :

  >   void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

  __init__( (object)self) -> None :

    Default Constructor

    C++ signature :

      void __init__(_object*)

  __init__( (object)self, (str)family, (str)type, (rdkit.Geometry.rdGeometry.Point3D)loc [, (int)id=-1]) -> None :

    Constructor with family, type and location specified

    C++ signature :

      void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDGeom::Point3D [,int=-1])

  __init__( (object)self, (str)family, (rdkit.Geometry.rdGeometry.Point3D)loc) -> None :

    constructor with family and location specified, empty type and id

    C++ signature :

      void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDGeom::Point3D)

  GetFamily((FreeChemicalFeature)self) → str :

    Get the family of the feature

    C++ signature :

      std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetFamily(ChemicalFeatures::FreeChemicalFeature {lvalue})

  GetId((FreeChemicalFeature)self) → int :

    Get the id of the feature

    C++ signature :

      int GetId(ChemicalFeatures::FreeChemicalFeature {lvalue})

  GetPos((FreeChemicalFeature)self) → rdkit.Geometry.rdGeometry.Point3D :

    Get the position of the feature

    C++ signature :

      RDGeom::Point3D GetPos(ChemicalFeatures::FreeChemicalFeature {lvalue})

  GetType((FreeChemicalFeature)self) → str :

    Get the sepcific type for the feature

    C++ signature :

      std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetType(ChemicalFeatures::FreeChemicalFeature {lvalue})

  SetFamily((FreeChemicalFeature)self, (str)family) → None :

    Set the family of the feature

    C++ signature :

      void SetFamily(ChemicalFeatures::FreeChemicalFeature {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

  SetId((FreeChemicalFeature)self, (int)id) → None :

    Set the id of the feature

    C++ signature :

      void SetId(ChemicalFeatures::FreeChemicalFeature {lvalue},int)

  SetPos((FreeChemicalFeature)self, (rdkit.Geometry.rdGeometry.Point3D)loc) → None :

    Set the feature position

    C++ signature :

      void SetPos(ChemicalFeatures::FreeChemicalFeature {lvalue},RDGeom::Point3D)

  SetType((FreeChemicalFeature)self, (str)type) → None :

    Set the sepcific type for the feature

    C++ signature :

      void SetType(ChemicalFeatures::FreeChemicalFeature {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)