From c310c58661585b9a9f152947f3890dee8dbc8ba8 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 26 Jul 2023 11:08:47 +0200
Subject: [PATCH] feat: SCHWED-5954 log unassigned ligands
---
modules/mol/alg/pymod/ligand_scoring.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index d78a439c8..c0743d196 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -908,6 +908,8 @@ class LigandScorer:
"reason_long": reason[1],
main_key[i]: None,
}
+ LogInfo("Model ligand %s is unassigned: %s" % (
+ mdl_lig.qualified_name, reason[1]))
for trg_idx in unassigned_trg_idx:
trg_lig = self.target_ligands[trg_idx]
@@ -917,6 +919,8 @@ class LigandScorer:
if trg_cname not in unassigned_trg:
unassigned_trg[trg_cname] = {}
unassigned_trg[trg_cname][trg_resnum] = reason
+ LogInfo("Target ligand %s is unassigned: %s" % (
+ trg_lig.qualified_name, reason[1]))
return unassigned_trg, unassigned_mdl
--
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