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)