def test_empty_create(indigo_fixture): mol = indigo_fixture.createMolecule() with pytest.raises(Exception): record.IndigoRecord(indigo_object=mol) def err_handler(instance: object, err_: BaseException) -> None: assert isinstance(instance.record_id, str) assert isinstance(err_, ValueError) record.IndigoRecord(indigo_object=mol, error_handler=err_handler) record.IndigoRecord(indigo_object=mol, skip_errors=True)
def test_create_with_name( indigo_fixture, resource_loader: Callable[[str], str] ): mol = indigo_fixture.loadMoleculeFromFile( resource_loader("resources/composition1.mol") ) indigo_record = record.IndigoRecord(indigo_object=mol) assert indigo_record.name == "Composition1"
def test_empty_create(indigo_fixture): mol = indigo_fixture.createMolecule() with pytest.raises(ValueError): record.IndigoRecord(indigo_object=mol)
def test_create(indigo_fixture): mol = indigo_fixture.loadMolecule("N1(CC)C2=C(C(=NC=N2)N)N=C1") indigo_record = record.IndigoRecord(indigo_object=mol) assert len(indigo_record.sim_fingerprint) == 70 assert len(indigo_record.sub_fingerprint) == 644 assert len(indigo_record.cmf) == 140
def test_create_without_fingerprint(indigo_fixture): mol = indigo_fixture.loadMolecule("[H][H]") indigo_record = record.IndigoRecord(indigo_object=mol, skip_errors=True) assert len(indigo_record.sim_fingerprint) == 0 assert len(indigo_record.sub_fingerprint) == 0