def test_can_get_smiles_pdbs_when_no_results(self, mock_xml_retriever, mock_json_retriever): mock_json_retriever.return_value = {"smiles": "CCC"} mock_xml_retriever.return_value = None ligand = Ligand(self.ligand_json) pdbs = ligand.smiles_pdbs() self.assertEqual(pdbs, [])
def test_can_get_smiles_pdbs(self, mock_xml_retriever, mock_json_retriever): mock_json_retriever.return_value = {"smiles": "CCC"} mock_xml_retriever.return_value = ElementTree.fromstring( '''<?xml version='1.0' standalone='no' ?> <smilesQueryResult smiles="NC(=O)C1=CC=CC=C1" search_type="4"> <ligandInfo> <ligand structureId="2XG3" chemicalID="UNU" type="non-polymer" molecularWeight="121.137"> <chemicalName>BENZAMIDE</chemicalName> <formula>C7 H7 N O</formula> <InChIKey>KXDAEFPNCMNJSK-UHFFFAOYSA-N</InChIKey> <InChI>InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)</InChI> <smiles>c1ccc(cc1)C(=O)N</smiles> </ligand> <ligand structureId="3A1I" chemicalID="UNU" type="non-polymer" molecularWeight="121.137"> <chemicalName>BENZAMIDE</chemicalName> <formula>C7 H7 N O</formula> <InChIKey>KXDAEFPNCMNJSK-UHFFFAOYSA-N</InChIKey> <InChI>InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)</InChI> <smiles>c1ccc(cc1)C(=O)N</smiles> </ligand> </ligandInfo> </smilesQueryResult>''') ligand = Ligand(self.ligand_json) pdbs = ligand.smiles_pdbs() self.assertEqual(pdbs, ["2XG3", "3A1I"])
def test_can_get_smiles_pdbs(self, mock_xml_retriever, mock_json_retriever): mock_json_retriever.return_value = {"smiles": "CCC"} mock_xml_retriever.return_value = ElementTree.fromstring('''<?xml version='1.0' standalone='no' ?> <smilesQueryResult smiles="NC(=O)C1=CC=CC=C1" search_type="4"> <ligandInfo> <ligand structureId="2XG3" chemicalID="UNU" type="non-polymer" molecularWeight="121.137"> <chemicalName>BENZAMIDE</chemicalName> <formula>C7 H7 N O</formula> <InChIKey>KXDAEFPNCMNJSK-UHFFFAOYSA-N</InChIKey> <InChI>InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)</InChI> <smiles>c1ccc(cc1)C(=O)N</smiles> </ligand> <ligand structureId="3A1I" chemicalID="UNU" type="non-polymer" molecularWeight="121.137"> <chemicalName>BENZAMIDE</chemicalName> <formula>C7 H7 N O</formula> <InChIKey>KXDAEFPNCMNJSK-UHFFFAOYSA-N</InChIKey> <InChI>InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)</InChI> <smiles>c1ccc(cc1)C(=O)N</smiles> </ligand> </ligandInfo> </smilesQueryResult>''') ligand = Ligand(self.ligand_json) pdbs = ligand.smiles_pdbs() self.assertEqual(pdbs, ["2XG3", "3A1I"])
def test_can_get_smiles_pdbs_when_no_results(self, mock_xml_retriever, mock_json_retriever): mock_json_retriever.return_value = {"smiles": "CCC"} mock_xml_retriever.return_value = None ligand = Ligand(self.ligand_json) pdbs = ligand.smiles_pdbs() self.assertEqual(pdbs, [])