BespokeFit documentation

openff-bespokefit

openff.bespokefit.utilities.molecule.get_torsion_indices

openff.bespokefit.utilities.molecule.get_torsion_indices(molecule: Molecule, central_bond: Optional[Tuple[int, int]] = None) → List[Tuple[int, int, int, int]]

Returns the indices of all torsions in a molecule, optionally returning only those that involve a specified central bond.

Parameters

• molecule – The molecule of interest

• central_bond – The (optional) indices of the bond each torsion should be centered around.

Returns

The indices of each torsion.