rdkit.Chem.rdMolChemicalFeatures module

Module containing from chemical feature and functions to generate the

exception rdkit.Chem.rdMolChemicalFeatures.FeatureFileParseException

Bases: ValueError

class rdkit.Chem.rdMolChemicalFeatures.MolChemicalFeature

Bases: object

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.

ClearCache(self) → None

Clears the cache used to store position information.

GetActiveConformer(self) → int

Gets the conformer to use.

GetAtomIds(self) → tuple

Get the IDs of the atoms that participate in the feature

GetFactory(self) → rdkit.Chem.rdMolChemicalFeatures.MolChemicalFeatureFactory

Get the factory used to generate this feature

GetFamily(self) → str

Get the family to which the feature belongs; donor, acceptor, etc.

GetId(self) → int

Returns the identifier of the feature

GetMol(self) → rdkit.Chem.rdchem.Mol

Get the molecule used to derive the features

GetPos(self, confId: int) → rdkit.Geometry.rdGeometry.Point3D
GetPos(self) → rdkit.Geometry.rdGeometry.Point3D

Overloaded function.

  1. GetPos(self, confId: int) -> rdkit.Geometry.rdGeometry.Point3D

Get the location of the chemical feature

  1. GetPos(self) -> rdkit.Geometry.rdGeometry.Point3D

Get the location of the default chemical feature (first position)

GetType(self) → str

Get the specific type for the feature

SetActiveConformer(self, confId: int) → None

Sets the conformer to use (must be associated with a molecule).

class rdkit.Chem.rdMolChemicalFeatures.MolChemicalFeatureFactory

Bases: object

Class to featurize a molecule

GetFeatureDefs(self) → dict

Get a dictionary with SMARTS definitions for each feature type

GetFeatureFamilies(self) → tuple

Get a tuple of feature types

GetFeaturesForMol(mol, includeOnly='', confId=-1)
GetMolFeature(self, mol: rdkit.Chem.rdchem.Mol, idx: int, includeOnly: str = '', recompute: bool = True, confId: int = -1) → rdkit.Chem.rdMolChemicalFeatures.MolChemicalFeature

returns a particular feature (by index)

GetNumFeatureDefs(self) → int

Get the number of feature definitions

GetNumMolFeatures(self, mol: rdkit.Chem.rdchem.Mol, includeOnly: str = '') → int

Get the number of features the molecule has