BespokeFit documentation

openff-bespokefit

fragmentation

Support for molecular fragmentation

Modules

base	Register new fragmentation methods with bespokefit

Classes

FragmentationEngine	alias of Union[WBOFragmenter, PfizerFragmenter]
deregister_fragmentation_engine	Remove a fragmentation engine from the list of valid options.
get_fragmentation_engine	Get the fragmentation engine class from the list of registered engines by name.
list_fragmentation_engines	Get the list of registered fragmentation engines with bespokefit.
register_fragmentation_engine	Register a new valid fragment engine with bespokefit.