diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py index 98eda28319a212684dc94efe4e787a919e50f157..8b3121d9753619c33b275e83a11c96a5c340be39 100644 --- a/modules/mol/alg/tests/test_ligand_scoring.py +++ b/modules/mol/alg/tests/test_ligand_scoring.py @@ -23,6 +23,8 @@ class TestLigandScoring(unittest.TestCase): assert len(sc.target_ligands) == 7 assert len(sc.model_ligands) == 1 + assert len([r for r in sc.target.residues if r.is_ligand]) == 7 + assert len([r for r in sc.model.residues if r.is_ligand]) == 1 def test_init_given_ligands(self): """Test that we can instantiate the scorer with ligands contained in @@ -38,6 +40,9 @@ class TestLigandScoring(unittest.TestCase): assert len(sc.target_ligands) == 4 assert len(sc.model_ligands) == 1 + # IsLigand flag should still be set even on not selected ligands + assert len([r for r in sc.target.residues if r.is_ligand]) == 7 + assert len([r for r in sc.model.residues if r.is_ligand]) == 1 # Ensure the residues are not copied assert len(sc.target.Select("rname=MG").residues) == 2 @@ -83,6 +88,9 @@ class TestLigandScoring(unittest.TestCase): assert len(sc.target_ligands) == 7 assert len(sc.model_ligands) == 1 + # Ensure we set the is_ligand flag + assert len([r for r in sc.target.residues if r.is_ligand]) == 7 + assert len([r for r in sc.model.residues if r.is_ligand]) == 1 # Pass residues mdl_ligs_res = [mdl_ligs[0].residues[0]]