BespokeFit documentation

openff-bespokefit

openff.bespokefit.fragmentation.get_fragmentation_engine

openff.bespokefit.fragmentation.get_fragmentation_engine(engine: str) → Union[WBOFragmenter, PfizerFragmenter]

Get the fragmentation engine class from the list of registered engines by name.

Parameters

engine – The name of the fragment engine that should be fetched

Returns

The requested fragmentation engine matching the given fragment engine name.