diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py index a09d350fb7a5713119bb91fef05f970717b6c198..40672dcea3d7d27d31b955be5b3512471052d6dd 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()