From 55fb3da492d1ea5ac5a5d95e3de61414060831c2 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 29 Nov 2022 10:12:03 +0100
Subject: [PATCH] scoring.py bugfix
avoid KeyError when trying to figure out whether model residue is
covered by target structure
---
modules/mol/alg/pymod/scoring.py | 13 +++++++------
1 file changed, 7 insertions(+), 6 deletions(-)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 9c69bb007..091ef0d9c 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -837,13 +837,14 @@ class Scorer:
# => assign None
# fetch trg residue from non-stereochecked aln
- aln = self.mapping.alns[(flat_mapping[cname], cname)]
trg_r = None
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).GetNumber() == r.GetNumber():
- trg_r = col.GetResidue(0)
- break
+ if cname in flat_mapping:
+ aln = self.mapping.alns[(flat_mapping[cname], cname)]
+ for col in aln:
+ if col[0] != '-' and col[1] != '-':
+ if col.GetResidue(1).number == r.number:
+ trg_r = col.GetResidue(0)
+ break
if trg_r is None:
local_lddt[cname][r.GetNumber().GetNum()] = None
else:
--
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