From 81e99d83c6cc153291d04dc70719d5b0b87ef858 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 24 Apr 2024 10:46:29 +0200
Subject: [PATCH] ligand scoring: add partial binding site enumation to action
---
actions/ost-compare-ligand-structures | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index ca70acf32..4b7be0de0 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -223,6 +223,13 @@ def _ParseArgs():
"is the chain name in reference and value is the chain name in "
"model. Only has an effect if global-chain-mapping flag is set."))
+ parser.add_argument(
+ "-fbs",
+ "--full-bs-search",
+ default=False,
+ dest="full_bs_search",
+ help=("Enumerate all potential binding sites in the model."))
+
parser.add_argument(
"-ra",
"--rmsd-assignment",
@@ -457,6 +464,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
substructure_match=args.substructure_match,
coverage_delta=args.coverage_delta,
global_chain_mapping=args.global_chain_mapping,
+ full_bs_search=args.full_bs_search,
rmsd_assignment=args.rmsd_assignment,
unassigned=args.unassigned,
radius=args.radius,
--
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