def test_matchFdata(self):
relabeled_fps, matched_ft, matched_fdata = get_matched_tables(
self.tablefp, self.smiles, self.features)
fdata_featrs = sorted(list(matched_fdata.index))
fdata_cols = sorted(list(matched_fdata.columns))
featrs = sorted(list(matched_ft.ids(axis='observation')))
self.assertEqual(fdata_featrs, featrs)
self.assertEqual(fdata_cols, sorted(['#featureID', 'csi_smiles',
'ms2_smiles', 'ms2_library_match',
'ms2_adduct']))
def test_matchFps(self):
relabeled_fps, matched_ft, matched_fdata = get_matched_tables(
self.tablefp, self.smiles, self.features)
featrs = sorted(list(matched_ft.ids(axis='observation')))
fps = sorted(list(relabeled_fps.index))
self.assertEqual(fps, featrs)
def test_tipMismatch(self):
msg = "^The following fingerprints were not found"
with self.assertWarnsRegex(UserWarning, msg):
get_matched_tables(self.wrongtips, self.smiles, self.features)
def test_emptyTable(self):
msg = "Cannot have empty fingerprint table"
with self.assertRaisesRegex(ValueError, msg):
get_matched_tables(self.emptyfps, self.smiles, self.features)
def test_tipMismatch(self):
msg = "^The following tips were not found in the feature table:"
with self.assertRaisesRegex(ValueError, msg):
get_matched_tables(self.wrongtips, self.smiles, self.features)