BespokeFit documentation

openff-bespokefit

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]

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