openff.bespokefit.utilities.smirks.get_cached_torsion_parameters
- openff.bespokefit.utilities.smirks.get_cached_torsion_parameters(molecule: Molecule, bespoke_parameter: ProperTorsionType, cached_parameters: List[ProperTorsionType]) Optional[ProperTorsionType] [source]
For a given molecule update the input parameter with cached values if an equivalent parameter can be found in the cached list.
- Parameters
molecule – The target molecule the parameter should be applied to
bespoke_parameter – Our bespoke parameter which contains the reference smirks pattern
cached_parameters – The list of cached parameters which can be reused