From 269907b0dcc7d75e3f869841cb7dff97e75d6b80 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 26 May 2023 17:03:39 +0200
Subject: [PATCH] feat: SCHWED-5540 export RMSD assignment to action
---
actions/ost-compare-ligand-structures | 9 +++++++++
1 file changed, 9 insertions(+)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index ec32f3119..37ce4c78e 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -176,6 +176,14 @@ def _ParseArgs():
action="store_true",
help=("Use a global chain mapping."))
+ parser.add_argument(
+ "-ra",
+ "--rmsd-assignment",
+ dest="rmsd_assignment",
+ default=False,
+ action="store_true",
+ help=("Use RMSD for ligand assignment."))
+
parser.add_argument(
"--lddt-pli",
dest="lddt_pli",
@@ -318,6 +326,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
rename_ligand_chain=True,
substructure_match=args.substructure_match,
global_chain_mapping=args.global_chain_mapping,
+ rmsd_assignment=args.rmsd_assignment,
radius=args.radius,
lddt_pli_radius=args.lddt_pli_radius,
lddt_lp_radius=args.lddt_lp_radius,
--
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