Python Ligand.topological_polar_surface_area Exemples

Exemple #1

Fichier : test_ligands.py Projet : samirelanduk/pygtop

 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)

Exemple #2

Fichier : test_ligands.py Projet : simondharding/pygtop

 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)

Exemple #3

Fichier : test_ligands.py Projet : samirelanduk/pygtop

    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)

Exemple #4

Fichier : test_ligands.py Projet : simondharding/pygtop

    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)