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cli: hook custom Protocol via yaml into plan-rhfe command
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openfecli/commands/plan_rhfe_network.py

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -15,7 +15,7 @@
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def plan_rhfe_network_main(
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mapper, mapping_scorer, ligand_network_planner, small_molecules,
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solvent,
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solvent, protocol=None
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):
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"""Utility method to plan a relative hydration free energy network.
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@@ -31,6 +31,7 @@ def plan_rhfe_network_main(
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molecules of the system
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solvent : SolventComponent
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Solvent component used for solvation
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protocol : Optional[Protocol]
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Returns
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-------
@@ -46,6 +47,7 @@ def plan_rhfe_network_main(
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mappers=mapper,
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mapping_scorer=mapping_scorer,
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ligand_network_planner=ligand_network_planner,
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protocol=protocol,
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)
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alchemical_network = network_planner(
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ligands=small_molecules, solvent=solvent
@@ -142,6 +144,7 @@ def plan_rhfe_network(molecules: List[str], yaml_settings: str, output_dir: str)
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ligand_network_planner=ligand_network_planner,
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small_molecules=small_molecules,
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solvent=solvent,
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protocol=yaml_options.protocol,
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)
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write("\tDone")
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write("")

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