def test_molecular_properties_when_no_json(self, mock_json_retriever): mock_json_retriever.return_value = None ligand = Ligand(self.ligand_json) self.assertEqual(ligand.hydrogen_bond_acceptors(), None) self.assertEqual(ligand.hydrogen_bond_donors(), None) self.assertEqual(ligand.rotatable_bonds(), None) self.assertEqual(ligand.topological_polar_surface_area(), None) self.assertEqual(ligand.molecular_weight(), None) self.assertEqual(ligand.log_p(), None) self.assertEqual(ligand.lipinski_rules_broken(), None)
def test_molecular_properties_when_no_json(self, mock_json_retriever): mock_json_retriever.return_value = None ligand = Ligand(self.ligand_json) self.assertEqual(ligand.hydrogen_bond_acceptors(), None) self.assertEqual(ligand.hydrogen_bond_donors(), None) self.assertEqual(ligand.rotatable_bonds(), None) self.assertEqual(ligand.topological_polar_surface_area(), None) self.assertEqual(ligand.molecular_weight(), None) self.assertEqual(ligand.log_p(), None) self.assertEqual(ligand.lipinski_rules_broken(), None)
def test_molecular_properties(self, mock_json_retriever): mock_json_retriever.return_value = { "hydrogenBondAcceptors": 5, "hydrogenBondDonors": 2, "rotatableBonds": 7, "topologicalPolarSurfaceArea": 74.27, "molecularWeight": 415.19073474, "logP": 1.84, "lipinskisRuleOfFive": 0 } ligand = Ligand(self.ligand_json) self.assertEqual(ligand.hydrogen_bond_acceptors(), 5) self.assertEqual(ligand.hydrogen_bond_donors(), 2) self.assertEqual(ligand.rotatable_bonds(), 7) self.assertEqual(ligand.topological_polar_surface_area(), 74.27) self.assertEqual(ligand.molecular_weight(), 415.19073474) self.assertEqual(ligand.log_p(), 1.84) self.assertEqual(ligand.lipinski_rules_broken(), 0)
def test_molecular_properties(self, mock_json_retriever): mock_json_retriever.return_value = { "hydrogenBondAcceptors": 5, "hydrogenBondDonors": 2, "rotatableBonds": 7, "topologicalPolarSurfaceArea": 74.27, "molecularWeight": 415.19073474, "logP": 1.84, "lipinskisRuleOfFive": 0 } ligand = Ligand(self.ligand_json) self.assertEqual(ligand.hydrogen_bond_acceptors(), 5) self.assertEqual(ligand.hydrogen_bond_donors(), 2) self.assertEqual(ligand.rotatable_bonds(), 7) self.assertEqual(ligand.topological_polar_surface_area(), 74.27) self.assertEqual(ligand.molecular_weight(), 415.19073474) self.assertEqual(ligand.log_p(), 1.84) self.assertEqual(ligand.lipinski_rules_broken(), 0)