From e04275f7d1119539514eeba63e65cc03eb0af6c5 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 20 Jan 2023 16:57:28 +0100
Subject: [PATCH] test: SCHWED-5783 speedup test
---
modules/mol/alg/tests/test_ligand_scoring.py | 9 ++++++---
1 file changed, 6 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index a09d350fb..40672dcea 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -267,14 +267,17 @@ class TestLigandScoring(unittest.TestCase):
"""Test check_resname argument works
"""
# 4C0A has mismatching sequence and fails with check_resnames=True
- trg, trg_seqres = io.LoadMMCIF(os.path.join('testfiles', "1r8q.cif.gz"), seqres=True)
+ mdl_1r8q, _ = io.LoadMMCIF(os.path.join('testfiles', "1r8q.cif.gz"), seqres=True)
trg_4c0a, _ = io.LoadMMCIF(os.path.join('testfiles', "4c0a.cif.gz"), seqres=True)
+ mdl = mdl_1r8q.Select("cname=D or cname=F")
+ trg = trg_4c0a.Select("cname=C or cname=I")
+
with self.assertRaises(RuntimeError):
- sc = LigandScorer(trg, trg_4c0a, None, None, check_resnames=True)
+ sc = LigandScorer(mdl, trg, [mdl.FindResidue("F", 1)], [trg.FindResidue("I", 1)], check_resnames=True)
sc._compute_scores()
- sc = LigandScorer(trg, trg_4c0a, None, None, check_resnames=False)
+ sc = LigandScorer(mdl, trg, [mdl.FindResidue("F", 1)], [trg.FindResidue("I", 1)], check_resnames=False)
sc._compute_scores()
--
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