From ef93b0793a0459b2a315723c37ee1ba440ec41b3 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 18 Jan 2023 09:25:07 +0100
Subject: [PATCH] no need to enforce matching residue numbers in PatchDockQ
scores
A new entity with new residue numbers is constructed for scoring
---
modules/mol/alg/pymod/scoring.py | 5 -----
1 file changed, 5 deletions(-)
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 462ed6310..1cb97530e 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -1240,11 +1240,6 @@ class Scorer:
:type trg_patch_two: :class:`ost.mol.EntityView`
:returns: DockQ score
"""
- if not self.resnum_alignments:
- raise RuntimeError("DockQ computations rely on residue numbers "
- "that are consistent between target and model "
- "chains, i.e. only work if resnum_alignments "
- "is True at Scorer construction.")
m = self._qs_ent_from_patches(mdl_patch_one, mdl_patch_two)
t = self._qs_ent_from_patches(trg_patch_one, trg_patch_two)
dockq_result = dockq.DockQ(t, m, "A", "B", "A", "B")
--
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