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(self)
class rdkit.Chem.rdChemicalFeatures.FreeChemicalFeature(self, pickle: str)
class rdkit.Chem.rdChemicalFeatures.FreeChemicalFeature(self, pickle: bytes)
class rdkit.Chem.rdChemicalFeatures.FreeChemicalFeature(self, family: str, type: str, loc: rdkit.Geometry.rdGeometry.Point3D, id: int = -1)
class rdkit.Chem.rdChemicalFeatures.FreeChemicalFeature(self, family: str, loc: rdkit.Geometry.rdGeometry.Point3D)

Bases: object

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

Overloaded function.

  1. __init__(self) -> None

Default Constructor

  1. __init__(self, pickle: str) -> None

Constructor from a pickle string

  1. __init__(self, pickle: bytes) -> None

Constructor from a pickle bytes

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

Constructor with family, type and location specified

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

constructor with family and location specified, empty type and id

GetFamily(self) → str

Get the family of the feature

GetId(self) → int

Get the id of the feature

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

Get the position of the feature

GetType(self) → str

Get the specific type for the feature

SetFamily(self, family: str) → None

Set the family of the feature

SetId(self, id: int) → None

Set the id of the feature

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

Set the feature position

SetType(self, type: str) → None

Set the specific type for the feature