def test_structural_properties(self, mock_json_retriever): mock_json_retriever.return_value = { "iupacName": "2,3-dihydro-1,4-benzodioxin", "smiles": "OC[C@H]1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F", "inchi": "InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10", "inchiKey": "NYSDRDDQELAVKP-SFHVURJKSA-N", "oneLetterSeq": "ILK", "threeLetterSeq": "Ile-Leu-Lys", "postTranslationalModifications": "Glycosylation", "chemicalModifications": "Methylation" } ligand = Ligand(self.ligand_json) self.assertEqual(ligand.iupac_name(), "2,3-dihydro-1,4-benzodioxin") self.assertEqual( ligand.smiles(), "OC[C@H]1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F" ) self.assertEqual( ligand.inchi(), "InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10" ) self.assertEqual(ligand.inchi_key(), "NYSDRDDQELAVKP-SFHVURJKSA-N") self.assertEqual(ligand.one_letter_sequence(), "ILK") self.assertEqual(ligand.three_letter_sequence(), "Ile-Leu-Lys") self.assertEqual( ligand.post_translational_modifications(), "Glycosylation" ) self.assertEqual(ligand.chemical_modifications(), "Methylation")
def test_structural_properties(self, mock_json_retriever): mock_json_retriever.return_value = { "iupacName": "2,3-dihydro-1,4-benzodioxin", "smiles": "OC[C@H]1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F", "inchi": "InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10", "inchiKey": "NYSDRDDQELAVKP-SFHVURJKSA-N", "oneLetterSeq": "ILK", "threeLetterSeq": "Ile-Leu-Lys", "postTranslationalModifications": "Glycosylation", "chemicalModifications": "Methylation" } ligand = Ligand(self.ligand_json) self.assertEqual(ligand.iupac_name(), "2,3-dihydro-1,4-benzodioxin") self.assertEqual( ligand.smiles(), "OC[C@H]1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F") self.assertEqual( ligand.inchi(), "InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10") self.assertEqual(ligand.inchi_key(), "NYSDRDDQELAVKP-SFHVURJKSA-N") self.assertEqual(ligand.one_letter_sequence(), "ILK") self.assertEqual(ligand.three_letter_sequence(), "Ile-Leu-Lys") self.assertEqual(ligand.post_translational_modifications(), "Glycosylation") self.assertEqual(ligand.chemical_modifications(), "Methylation")
def test_structural_properties_when_no_json(self, mock_json_retriever): mock_json_retriever.return_value = None ligand = Ligand(self.ligand_json) self.assertIs(ligand.iupac_name(), None) self.assertIs(ligand.smiles(), None) self.assertIs(ligand.inchi(), None) self.assertIs(ligand.inchi_key(), None) self.assertIs(ligand.one_letter_sequence(), None) self.assertIs(ligand.three_letter_sequence(), None) self.assertIs(ligand.post_translational_modifications(), None) self.assertIs(ligand.chemical_modifications(), None)
def test_structural_properties_when_no_json(self, mock_json_retriever): mock_json_retriever.return_value = None ligand = Ligand(self.ligand_json) self.assertIs(ligand.iupac_name(), None) self.assertIs(ligand.smiles(), None) self.assertIs(ligand.inchi(), None) self.assertIs(ligand.inchi_key(), None) self.assertIs(ligand.one_letter_sequence(), None) self.assertIs(ligand.three_letter_sequence(), None) self.assertIs(ligand.post_translational_modifications(), None) self.assertIs(ligand.chemical_modifications(), None)