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)

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, (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, (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) → 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, (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> >)