openforcefield.utils.structure.get_molecule_parameterIDs(molecules, forcefield)[source]

Process a list of molecules with a specified SMIRNOFF ffxml file and determine which parameters are used by which molecules, returning collated results.

molecules : list of openforcefield.topology.Molecule

List of molecules (with explicit hydrogens) to parse

forcefield : openforcefield.typing.engines.smirnoff.ForceField

The ForceField to apply

parameters_by_molecule : dict

Parameter IDs used in each molecule, keyed by isomeric SMILES generated from provided OEMols. Each entry in the dict is a list which does not necessarily have unique entries; i.e. parameter IDs which are used more than once will occur multiple times.

parameters_by_ID : dict

Molecules in which each parameter ID occur, keyed by parameter ID. Each entry in the dict is a set of isomeric SMILES for molecules in which that parameter occurs. No frequency information is stored.