def test_featurizer(self):
mg = MolecularGraph()
mol_graph = mg.convert(self.mol)
self.assertEqual(len(mol_graph['index1']), 20) # 20 bonds, including double counting
self.assertEqual(len(mol_graph['atom']), 5) # 5 atoms
self.assertAlmostEqual(mol_graph['state'][0][0], 3.2, places=1)
self.assertAlmostEqual(mol_graph['state'][0][1], 0.8, places=1)
mol_graph = mg.convert(self.mol, state_attributes=[[1, 2]])
self.assertListEqual(mol_graph['state'][0], [1, 2])
def test_featurizer(self):
mg = MolecularGraph()
mol = mol_from_smiles(self.qm9_000001['smiles'])
mol_graph = mg.convert(mol)
self.assertEqual(len(mol_graph['index1']), 20) # 20 bonds in total, including double counting
self.assertEqual(len(mol_graph['atom']), 5) # 5 atoms
self.assertListEqual(mol_graph['state'][0], [0, 0]) # dummy state [0, 0]
mol_graph = mg.convert(mol, state_attributes=[[1, 2]])
self.assertListEqual(mol_graph['state'][0], [1, 2])
def setUp(self) -> None:
self.mg = MolecularGraph()