def test_calculate_sn_fold_multiple(self):
infile = os.path.join(curDir, "input", "test_sn_fold_input.csv")
outfile = os.path.join(curDir, "output", "tmp", "sn_fold_output.csv")
output_columns = [
"murcko_smiles",
"sn_smiles",
"fold_id",
"success",
"error_message",
]
output_types = ["object", "object", "int", "bool", "object"]
sa = ScaffoldFoldAssign(
nfolds=self.config["scaffold_folding"]["nfolds"],
secret=self.keys["key"])
dt = DfTransformer(
sa,
input_columns={"canonical_smiles": "smiles"},
output_columns=output_columns,
output_types=output_types,
)
dt.process_file(infile, outfile)
result = filecmp.cmp(
os.path.join(curDir, "output", "test_sn_fold_output.csv"),
os.path.join(outfile),
shallow=False,
)
self.assertEqual(result, True)
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)