From 6eb18380630668efaa98d2bbec3659e53c5e0b84 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 24 May 2023 14:16:11 +0200
Subject: [PATCH] flag to disable lddt stereochecks in compare-structures
action
---
actions/ost-compare-structures | 10 +++++++++-
modules/doc/actions.rst | 2 ++
2 files changed, 11 insertions(+), 1 deletion(-)
diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures
index dce074bfa..ce3755778 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -363,6 +363,13 @@ def _ParseArgs():
"same format as the default mapping. TM-score and the mapping "
"are available as keys \"tm_score\" and \"usalign_mapping\""))
+ parser.add_argument(
+ "--lddt-no-stereochecks",
+ dest="lddt_no_stereochecks",
+ default=False,
+ action="store_true",
+ help=("Disable stereochecks for lDDT computation"))
+
return parser.parse_args()
def _Rename(ent):
@@ -501,7 +508,8 @@ def _Process(model, reference, args):
resnum_alignments = args.residue_number_alignment,
cad_score_exec = args.cad_exec,
custom_mapping = mapping,
- usalign_exec = args.usalign_exec)
+ usalign_exec = args.usalign_exec,
+ lddt_no_stereochecks = args.lddt_no_stereochecks)
ir = _GetInconsistentResidues(scorer.aln)
if len(ir) > 0 and args.enforce_consistency:
diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index 3b6fdc277..3178a2f5f 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -255,6 +255,8 @@ Details on the usage (output of ``ost compare-structures --help``):
in the same format as the default mapping. TM-score
and the mapping are available as keys "tm_score" and
"usalign_mapping"
+ --lddt-no-stereochecks
+ Disable stereochecks for lDDT computation
--
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