def test_classyfire_output(self):
classified = get_classyfire_taxonomy(self.smiles)
classified_mols = classified[classified['kingdom'] != 'unclassified']
self.assertTrue(pd.isna(classified_mols).shape, 0)
self.assertTrue(classified_mols.loc['b',
'kingdom'] == 'Organic compounds')
self.assertTrue((self.levels.issubset(set(classified.columns))))
def test_nan_smiles(self):
msg = ("The feature data table should have at least one structural "
"annotation to run Classyfire")
with self.assertRaisesRegex(ValueError, msg):
get_classyfire_taxonomy(self.nan_smiles)
def test_malformed_smiles(self):
msg = "The following structures"
with self.assertWarnsRegex(UserWarning, msg):
get_classyfire_taxonomy(self.mal_smiles)
def test_no_smiles(self):
msg = ('Feature data table must contain the columns `csi_smiles` '
'and `ms2_smiles` to run Classyfire')
with self.assertRaisesRegex(ValueError, msg):
get_classyfire_taxonomy(self.no_smiles)