OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.toolkits.apply_mdl_aromaticity_model

openff.recharge.utilities.toolkits.apply_mdl_aromaticity_model(molecule: Molecule) → Tuple[Dict[int, bool], Dict[Tuple[int, int], bool]]

Returns whether each atom and bond in a molecule is aromatic or not according to the MDL aromaticity model.

Parameters

molecule – The molecule to generate aromatic flags for.

Returns

• A dictionary of the form is_atom_aromatic[atom_index] = is_aromatic and

• is_bond_aromatic[(atom_index_a, atom_index_b)] = is_aromatic.