def test_compute_all_ecfp(self):
_, mol = rgf.load_molecule(self.ligand_file)
num_atoms = mol.GetNumAtoms()
for degree in range(1, 4):
# TODO test if dict contains smiles
ecfp_all = rgf.compute_all_ecfp(mol, degree=degree)
self.assertIsInstance(ecfp_all, dict)
self.assertEqual(len(ecfp_all), num_atoms)
self.assertEqual(list(ecfp_all.keys()), list(range(num_atoms)))
num_ind = np.random.choice(range(1, num_atoms))
indices = list(np.random.choice(num_atoms, num_ind, replace=False))
ecfp_selected = rgf.compute_all_ecfp(mol, indices=indices, degree=degree)
self.assertIsInstance(ecfp_selected, dict)
self.assertEqual(len(ecfp_selected), num_ind)
self.assertEqual(sorted(ecfp_selected.keys()), sorted(indices))
def test_compute_all_ecfp(self):
_, mol = rgf.load_molecule(self.ligand_file)
num_atoms = mol.GetNumAtoms()
for degree in range(1, 4):
# TODO test if dict contains smiles
ecfp_all = rgf.compute_all_ecfp(mol, degree=degree)
self.assertIsInstance(ecfp_all, dict)
self.assertEqual(len(ecfp_all), num_atoms)
self.assertEqual(list(ecfp_all.keys()), list(range(num_atoms)))
num_ind = np.random.choice(range(1, num_atoms))
indices = list(np.random.choice(num_atoms, num_ind, replace=False))
ecfp_selected = rgf.compute_all_ecfp(mol, indices=indices, degree=degree)
self.assertIsInstance(ecfp_selected, dict)
self.assertEqual(len(ecfp_selected), num_ind)
self.assertEqual(sorted(ecfp_selected.keys()), sorted(indices))