import unittest import torchani class TestUtils(unittest.TestCase): def testChemicalSymbolsToInts(self): str2i = torchani.utils.ChemicalSymbolsToInts(['A', 'B', 'C', 'D', 'E', 'F']) self.assertEqual(len(str2i), 6) self.assertListEqual(str2i('BACCC').tolist(), [1, 0, 2, 2, 2]) if __name__ == '__main__': unittest.main()