From 36f7836b48bd9e6ec2298fe0820275b12385645d Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 5 Mar 2025 13:55:40 +0100
Subject: [PATCH] lddtpli bugfix: handle case when mdl chain is not mapped to
any chem group in ref
This is relevant if there are added mdl contacts.
---
modules/mol/alg/pymod/ligand_scoring_lddtpli.py | 5 +++++
1 file changed, 5 insertions(+)
diff --git a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
index 7e22be4aa..9338b484f 100644
--- a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
+++ b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
@@ -451,6 +451,11 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
already_mapped = set()
for mdl_ch in mdl_chains:
if mdl_ch not in lddt_chain_mapping:
+
+ if mdl_ch in self._mdl_chains_without_chem_mapping:
+ # this mdl chain does not map to any trg chain
+ continue
+
# check which chain in trg is closest
chem_grp_idx = None
for i, m in enumerate(self._chem_mapping):
--
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