OpenFE Documentation
Site Navigation
Section Navigation
SmallMoleculeComponent
ProteinComponent
SolventComponent
ChemicalSystem
EasyChemicalSystemGenerator
LigandAtomMapper
LomapAtomMapper
PersesAtomMapper
LigandAtomMapping
default_lomap_score()
ecr_score()
mcsr_score()
mncar_score()
atomic_number_score()
hybridization_score()
sulfonamides_score()
heterocycles_score()
transmuting_methyl_into_ring_score()
transmuting_ring_sizes_score()
default_perses_scorer()
LigandNetwork
generate_radial_network()
generate_maximal_network()
generate_minimal_spanning_network()
generate_minimal_redundant_network()
generate_lomap_network()
generate_network_from_names()
generate_network_from_indices()
load_orion_network()
load_fepplus_network()
Transformation
AlchemicalNetwork
RBFEAlchemicalNetworkPlanner
RHFEAlchemicalNetworkPlanner
execute_DAG()
ProtocolDAG
ProtocolUnitResult
ProtocolUnitFailure
ProtocolDAGResult
Protocol
ProtocolUnit
ProtocolResult
RelativeHybridTopologyProtocol
RelativeHybridTopologyProtocolUnit
RelativeHybridTopologyProtocolResult
AbsoluteSolvationProtocol
AbsoluteSolvationVacuumUnit
AbsoluteSolvationSolventUnit
AbsoluteSolvationProtocolResult
PlainMDProtocol
PlainMDProtocolUnit
PlainMDProtocolResult
plan-rhfe-network
plan-rbfe-network
quickrun
gather