Python compute_charge_dictionary примеры использования

Пример #1

 def test_compute_charge_dictionary(self):
     for fname in (self.ligand_file, self.protein_file):
         _, mol = rgf.load_molecule(fname)
         ComputeGasteigerCharges(mol)
         charge_dict = rgf.compute_charge_dictionary(mol)
         self.assertEqual(len(charge_dict), mol.GetNumAtoms())
         for i in range(mol.GetNumAtoms()):
             self.assertIn(i, charge_dict)
             self.assertIsInstance(charge_dict[i], (float, int))

Пример #2

Файл: test_rdkit_grid_features.py Проект: AhlamMD/deepchem

 def test_compute_charge_dictionary(self):
   for fname in (self.ligand_file, self.protein_file):
     _, mol = rgf.load_molecule(fname)
     ComputeGasteigerCharges(mol)
     charge_dict = rgf.compute_charge_dictionary(mol)
     self.assertEqual(len(charge_dict), mol.GetNumAtoms())
     for i in range(mol.GetNumAtoms()):
       self.assertIn(i, charge_dict)
       self.assertIsInstance(charge_dict[i], (float, int))