def test_spectrum02(): with pytest.raises(traitlets.TraitError): add_msms_ref.Spectrum(intensities=[1.2, 1], mzs=[123, 145, 256.04]) with pytest.raises(traitlets.TraitError): add_msms_ref.Spectrum(intensities=[1.2, 1, 4], mzs=[123, 145]) with pytest.raises(traitlets.TraitError): add_msms_ref.Spectrum(intensities=[1.2, 1, 4], mzs=[]) with pytest.raises(traitlets.TraitError): add_msms_ref.Spectrum(intensities=[], mzs=[123]) with pytest.raises(traitlets.TraitError): add_msms_ref.Spectrum(intensities=[1], mzs=[-123]) with pytest.raises(traitlets.TraitError): add_msms_ref.Spectrum(intensities=[1, 1], mzs=[123, 22])
def test_has_missing_fields01(): ref = add_msms_ref.MsmsRef( id="abcdefghijklmnop", database="my_db", name="2'-deoxyadenosine", spectrum=add_msms_ref.Spectrum(intensities=[1, 1.4, 2], mzs=[100, 101, 555]), decimal=4, precursor_mz=251.101839276, polarity="negative", adduct="[M-H]+", fragmentation_method="CID", collision_energy="60eV", instrument="ThermoTOF-3000", instrument_type="LC-ESI-QTOF", formula="C10H13N5O3", exact_mass=251.101839276, inchi_key=INCHI_KEY, inchi=INCHI, ) assert not ref.has_missing_fields()
def tests_msms_ref01(mocker, compound): mocker.patch("metatlas.datastructures.metatlas_objects.retrieve", return_value=[compound]) add_msms_ref.MsmsRef( database="my_db", name="2'-deoxyadenosine", spectrum=add_msms_ref.Spectrum(intensities=[1, 1.4, 2], mzs=[100, 101, 555]), decimal=4, precursor_mz=251.101839276, polarity="negative", adduct="[M-H]+", fragmentation_method="CID", collision_energy="60eV", instrument="ThermoTOF-3000", instrument_type="LC-ESI-QTOF", formula="C10H13N5O3", exact_mass=251.101839276, inchi_key=INCHI_KEY, inchi=INCHI, )
def test_spectrum01(): add_msms_ref.Spectrum(intensities=[1.2, 1, 4], mzs=[123, 145, 256.04])