diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py index c60c7cba15d3955e28f8ace0a1fb23f5098a0f86..1bd7971c9237fa3264b38a9c03fd3bbd6b38cb84 100644 --- a/modules/mol/alg/tests/test_ligand_scoring.py +++ b/modules/mol/alg/tests/test_ligand_scoring.py @@ -739,6 +739,7 @@ class TestLigandScoring(unittest.TestCase): sc = LigandScorer(mdl, trg, target_ligands=[trg_zn, trg_g3d], coverage_delta=0, substructure_match=True) + self.assertTrue(np.isnan(sc.rmsd_matrix[0, 3])) self.assertEqual(sc.unassigned_target_ligands["H"][1], "binding_site") @@ -793,7 +794,7 @@ class TestLigandScoring(unittest.TestCase): def test_added_mdl_contacts(self): # binding site for ligand in chain G consists of chains A and B - prot = _LoadMMCIF("1r8q.cif.gz") + prot = _LoadMMCIF("1r8q.cif.gz").Copy() # model has the full binding site mdl = mol.CreateEntityFromView(prot.Select("cname=A,B,G"), True)