BespokeFit documentation

openff-bespokefit

openff.bespokefit.utilities.molecule.group_valence_by_symmetry

openff.bespokefit.utilities.molecule.group_valence_by_symmetry(molecule: Molecule, valence_terms: List[Tuple[int, ...]]) → Dict[Tuple[int, ...], List[Tuple[int, ...]]]

Group the a set of valence terms by symmetry groups.

The valence terms are tuples of atoms (0, ) bonds (0, 1) angles (0, 1, 2) or dihedrals (0, 1, 2, 3)

Parameters

• molecule – The molecule the valence terms correspond to

• valence_terms – The list of atom tuples that make up the valence term the should be grouped.

Returns

A dictionary of valence terms grouped by symmetry.