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)