enumerate_stereoisomers

openff.nagl.toolkits.openff.enumerate_stereoisomers(molecule: Molecule, undefined_only: bool = True, max_isomers: int = 20, rationalize: bool = True, include_self: bool = False, toolkit_registry=NAGL_TOOLKIT_REGISTRY) → List[Molecule][source]

Enumerate stereoisomers for a molecule.

Parameters:

  • molecule – The molecule to enumerate stereoisomers for.

  • undefined_only (bool, optional, default True) – If we should enumerate all stereocenters and bonds or only those with undefined stereochemistry

  • max_isomers (int optional, default 20) – The maximum amount of molecules that should be returned

  • rationalize – If we should try to build and rationalise the molecule to ensure it can exist

Returns:

A list of stereoisomers.