class openfe.setup.RHFEAlchemicalNetworkPlanner(name: str = 'easy_rhfe', mappers: ~typing.Iterable[~openfe.setup.atom_mapping.ligandatommapper.LigandAtomMapper] | None = None, mapping_scorer: ~typing.Callable[[~gufe.mapping.ligandatommapping.LigandAtomMapping], float] = <function default_lomap_score>, ligand_network_planner: ~typing.Callable = <function generate_minimal_spanning_network>, protocol: ~gufe.protocols.protocol.Protocol | None = None)#

Plan alchemical networks for Relative Hydration Free Energy calculations.

Create an instance of the class with a simulation protocol and ligand network planning scheme, then call it on a collection of ligands and solvent to create the network.

A simple strategy for executing a given protocol with mapper, mapping_scorers and networks for relative FE approaches.

  • name (str, optional) – name of the approach/project the rfe, by default “easy_rfe_calculation”

  • mappers (Iterable[LigandAtomMapper], optional) – mappers used to connect the ligands, by default the LomapAtomMapper with sensible default settings

  • mapping_scorer (Callable, optional) – scorer evaluating the quality of the atom mappings, by default default_lomap_score

  • ligand_network_planner (Callable, optional) – network using mapper and mapping_scorer to build up an optimal network, by default generate_minimal_spanning_network

  • protocol (Protocol, optional) – FE-protocol for each transformation (edge of ligand network) that is required in order to calculate the FE graph, by default RelativeHybridTopologyProtocol( RelativeHybridTopologyProtocol._default_settings() )

__call__(ligands: Iterable[SmallMoleculeComponent], solvent: SolventComponent) AlchemicalNetwork#

plan the alchemical network for the given ligands and solvent.


RHFE network for the given ligands and solvent.

Return type:


property chemical_system_generator_type: Type[AbstractChemicalSystemGenerator]#
property ligand_network_planner: Callable#
property mappers: Iterable[LigandAtomMapper]#
property mapping_scorer: Callable#
property transformation_protocol: Protocol#