From 9c03a4122b2c1636d3a3077c4505b5072ce57d41 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 27 Sep 2023 09:46:51 +0200
Subject: [PATCH] feat: SCHWED-6059 coverage delta in action
---
actions/ost-compare-ligand-structures | 14 +++++++++++---
1 file changed, 11 insertions(+), 3 deletions(-)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index 2cd849c66..17a16f229 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -168,13 +168,20 @@ def _ParseArgs():
action="store_true",
help=("Allow incomplete target ligands."))
+ parser.add_argument(
+ "-cd",
+ "--coverage-delta",
+ dest="coverage_delta",
+ default=False,
+ action="store_true",
+ help=("Allow incomplete target ligands."))
+
parser.add_argument(
"-gcm",
"--global-chain-mapping",
dest="global_chain_mapping",
- default=False,
- action="store_true",
- help=("Use a global chain mapping."))
+ default=0.2,
+ help=("Coverage delta for partial ligand assignment."))
parser.add_argument(
"-c",
@@ -363,6 +370,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
check_resnames=args.enforce_consistency,
rename_ligand_chain=True,
substructure_match=args.substructure_match,
+ coverage_delta=args.coverage_delta,
global_chain_mapping=args.global_chain_mapping,
rmsd_assignment=args.rmsd_assignment,
unassigned=args.unassigned,
--
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