openforcefield.utils.structure.get_molecule_parameterIDs¶
-
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.
- Parameters
- moleculeslist of openforcefield.topology.Molecule
List of molecules (with explicit hydrogens) to parse
- forcefieldopenforcefield.typing.engines.smirnoff.ForceField
The ForceField to apply
- Returns
- parameters_by_moleculedict
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_IDdict
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.