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#
# Copyright (C) 2019 Greg Landrum and T5 Informatics GmbH
# All Rights Reserved
#
# This file is part of the RDKit.
# The contents are covered by the terms of the BSD license
# which is included in the file license.txt, found at the root
# of the RDKit source tree.
#
import pickle
import unittest
from rdkit import Chem
from rdkit import RDConfig
from rdkit import rdBase
from rdkit.Chem.Scaffolds import rdScaffoldNetwork
rdBase.DisableLog("rdApp.info")
class TestScaffoldNetwork(unittest.TestCase):
"""
RDKit must have been built with Boost serialization support
for this test to pass.
"""
def test1Pickle(self):
smis = ["c1ccccc1CC1NC(=O)CCC1", "c1cccnc1CC1NC(=O)CCC1"]
ms = [Chem.MolFromSmiles(x) for x in smis]
params = rdScaffoldNetwork.ScaffoldNetworkParams()
params.includeScaffoldsWithoutAttachments = False
net = rdScaffoldNetwork.CreateScaffoldNetwork(ms, params)
self.assertEqual(len(net.nodes), 7)
self.assertEqual(len(net.edges), 7)
pkl = pickle.dumps(net)
net2 = pickle.loads(pkl)
self.assertEqual(len(net2.nodes), 7)
self.assertEqual(len(net2.edges), 7)
self.assertEqual(list(net2.nodes), list(net.nodes))
self.assertEqual([str(x) for x in net2.edges], [str(x) for x in net.edges])
if __name__ == '__main__':
unittest.main()
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