BespokeFit documentation

openff-bespokefit

openff.bespokefit.fragmentation.register_fragmentation_engine

openff.bespokefit.fragmentation.register_fragmentation_engine(engine: Type[Fragmenter], replace: bool = False) → None

Register a new valid fragment engine with bespokefit.

Parameters

• engine – The fragment engine class that should be registered.

• replace – If the fragment engine should replace another registered with the same name.

Raises

FragmenterError – If the fragment engine is already registered or if the FragmentEngine object is not compatible.