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]] [source]
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.