OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.toolkits.get_atom_symmetries

openff.recharge.utilities.toolkits.get_atom_symmetries(molecule: Molecule) → List[int]

Returns indices that describe which atoms in a molecule a topologically symmetrical.

Parameters

molecule – The molecule of interest.

Returns

• A list of n_atom indices, whereby atoms with the same index are considered

• to be topologically symmetrical.