From 3e4f3cdf1cd8003ecaac964c29dbf013a22b620e Mon Sep 17 00:00:00 2001
From: Michele Leemann <michele_leemann@hotmail.com>
Date: Tue, 6 Jun 2023 17:25:29 +0200
Subject: [PATCH] move warning message to the right spot
---
modules/mol/alg/pymod/ligand_scoring.py | 7 +++----
1 file changed, 3 insertions(+), 4 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 4b1c57d40..895c0875a 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -476,6 +476,9 @@ class LigandScorer:
for r in ch.residues:
if r.handle.GetHashCode() in ref_residues_hashes:
ref_bs.AddResidue(r, mol.ViewAddFlag.INCLUDE_ALL)
+ if len(ref_bs.residues) == 0:
+ LogWarning("No residue in proximity of target ligand "
+ "%s" % str(ligand))
# Find the representations
if self.global_chain_mapping:
@@ -552,10 +555,6 @@ class LigandScorer:
LogVerbose("Analyzing target ligand %s" % target_ligand)
for binding_site in self._get_binding_sites(target_ligand):
- if len(binding_site.substructure.residues) == 0:
- LogWarning("No residue in proximity of target ligand "
- "%s" % str(target_ligand))
- continue # next binding site
LogVerbose("Found binding site with chain mapping %s" % (binding_site.GetFlatChainMapping()))
ref_bs_ent = self._build_binding_site_entity(
--
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