From e081495b1ed0be75f0f7d09fe317fc76877a4da2 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Mon, 21 Oct 2024 15:08:29 +0200
Subject: [PATCH] Add control over max_symmetries to action
---
actions/ost-compare-ligand-structures | 15 +++++++++++++--
1 file changed, 13 insertions(+), 2 deletions(-)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index d3044dfd2..3c58acd59 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -366,6 +366,15 @@ def _ParseArgs():
help=("Enumerate all potential binding sites in the model when "
"searching rigid superposition for RMSD computation"))
+ parser.add_argument(
+ "-ms",
+ "--max--symmetries",
+ dest="max_symmetries",
+ default=1e4,
+ type=int,
+ help=("If more than that many isomorphisms exist for a target-ligand "
+ "pair, it will be ignored and reported as unassigned."))
+
args = parser.parse_args()
if args.output is None:
args.output = "out.%s" % args.output_format
@@ -516,7 +525,8 @@ def _SetupLDDTPLIScorer(model, model_ligands, reference, reference_ligands, args
substructure_match = args.substructure_match,
coverage_delta = args.coverage_delta,
lddt_pli_radius = args.lddt_pli_radius,
- add_mdl_contacts = args.lddt_pli_add_mdl_contacts)
+ add_mdl_contacts = args.lddt_pli_add_mdl_contacts,
+ max_symmetries = args.max_symmetries)
def _SetupSCRMSDScorer(model, model_ligands, reference, reference_ligands, args):
return ligand_scoring_scrmsd.SCRMSDScorer(model, reference,
@@ -528,7 +538,8 @@ def _SetupSCRMSDScorer(model, model_ligands, reference, reference_ligands, args)
coverage_delta = args.coverage_delta,
bs_radius = args.radius,
lddt_lp_radius = args.lddt_lp_radius,
- full_bs_search = args.full_bs_search)
+ full_bs_search = args.full_bs_search,
+ max_symmetries = args.max_symmetries)
def _Process(model, model_ligands, reference, reference_ligands, args):
--
GitLab