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cli: hook custom Protocol via yaml into plan-rhfe command
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richardjgowers committed Mar 8, 2024
1 parent 9e4ae4d commit a63fd83
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion openfecli/commands/plan_rhfe_network.py
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@

def plan_rhfe_network_main(
mapper, mapping_scorer, ligand_network_planner, small_molecules,
solvent,
solvent, protocol=None
):
"""Utility method to plan a relative hydration free energy network.
Expand All @@ -31,6 +31,7 @@ def plan_rhfe_network_main(
molecules of the system
solvent : SolventComponent
Solvent component used for solvation
protocol : Optional[Protocol]
Returns
-------
Expand All @@ -46,6 +47,7 @@ def plan_rhfe_network_main(
mappers=mapper,
mapping_scorer=mapping_scorer,
ligand_network_planner=ligand_network_planner,
protocol=protocol,
)
alchemical_network = network_planner(
ligands=small_molecules, solvent=solvent
Expand Down Expand Up @@ -142,6 +144,7 @@ def plan_rhfe_network(molecules: List[str], yaml_settings: str, output_dir: str)
ligand_network_planner=ligand_network_planner,
small_molecules=small_molecules,
solvent=solvent,
protocol=yaml_options.protocol,
)
write("\tDone")
write("")
Expand Down

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