def test_harmonize_undefined_inchi(metadata, aliases, undefined, expected): spectrum_in = SpectrumBuilder().with_metadata(metadata).build() spectrum = harmonize_undefined_inchi(spectrum_in, aliases=aliases, undefined=undefined) assert spectrum.get("inchi") == expected
def test_harmonize_undefined_inchi_empty_string(): spectrum_in = Spectrum(mz=numpy.array([], dtype="float"), intensities=numpy.array([], dtype="float"), metadata={"inchi": ""}) spectrum = harmonize_undefined_inchi(spectrum_in) assert spectrum.get("inchi") == ""
def test_harmonize_undefined_inchi_alias_nan_undefined_is_na(): spectrum_in = Spectrum(mz=numpy.array([], dtype="float"), intensities=numpy.array([], dtype="float"), metadata={"inchi": "nan"}) spectrum = harmonize_undefined_inchi( spectrum_in, aliases=["nodata", "NaN", "Nan", "nan"], undefined="n/a") assert spectrum.get("inchi") == "n/a"
def test_empty_spectrum(): spectrum_in = None spectrum = harmonize_undefined_inchi(spectrum_in) assert spectrum is None, "Expected different handling of None spectrum."