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