get_molecule_parameterIDs

openff.toolkit.utils.utils.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.

Parameters
  • molecules (list of openff.toolkit.topology.Molecule) – List of molecules (with explicit hydrogens) to parse

  • forcefield (ForceField) – The ForceField to apply

Returns

  • 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.