From 63bf2fb690f3842896bc6f7b4f9658dd7b2fa398 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 18 Jan 2023 18:38:47 +0100
Subject: [PATCH] bugfix
---
modules/mol/alg/pymod/scoring.py | 9 ++++++++-
1 file changed, 8 insertions(+), 1 deletion(-)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 5555282b5..a2fd44555 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -888,7 +888,14 @@ class Scorer:
mdl_ch2 = flat_mapping[trg_ch2]
aln1 = self.mapping.alns[(trg_ch1, mdl_ch1)]
aln2 = self.mapping.alns[(trg_ch2, mdl_ch2)]
- res = dockq.DockQ(self.model, self.target, mdl_ch1, mdl_ch2,
+ # we're operating on the model/target from the MappingResult
+ # as their ATOMSEQ corresponds to the alignments above.
+ # Residues that do not contain all atoms required for
+ # ChainMapper (e.g. N, CA, C, CB) are removed which triggers
+ # a mismatch error in DockQ
+ model = self.mapping.model
+ target = self.mapping.target
+ res = dockq.DockQ(model, target, mdl_ch1, mdl_ch2,
trg_ch1, trg_ch2, ch1_aln=aln1,
ch2_aln=aln2)
if res["nnat"] > 0:
--
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