def test_calculate_snfold_single_hard(self): """test the single claculation based on hard coded parameters""" input_smiles = ( "Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C" # imatinib ) sa = ScaffoldFoldAssign(nfolds=5, secret="melloddy") result_actual = sa.calculate_single(input_smiles) result_expected = ( "O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CCNCC2)cc1", "c1ccc(Nc2nccc(-c3cccnc3)n2)cc1", 2, True, None, ) self.assertEqual(result_actual, result_expected)
def test_calculate_snfold_single_config(self): """test the single claculation based on config file conent""" input_smiles = ( "Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C" # imatinib ) sa = ScaffoldFoldAssign( nfolds=self.config["scaffold_folding"]["nfolds"], secret=self.keys["key"]) result_actual = sa.calculate_single(input_smiles) result_expected = ( "O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CCNCC2)cc1", "c1ccc(Nc2nccc(-c3cccnc3)n2)cc1", 2, True, None, ) self.assertEqual(result_actual, result_expected)