OpenFF Toolkit 0.16.0+1.gf79f48b.dirty documentation

openff-toolkit

get_molecule_parameterIDs

openff.toolkit.utils.utils.get_molecule_parameterIDs(molecules: list['Molecule'], forcefield: ForceField) → tuple[dict, dict]

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 molecules (with explicit hydrogens) to parse

• forcefield – The ForceField to apply

Returns:

• parameters_by_molecule – 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 – 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.