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# $Id$
#
# Copyright (C) 2006 Greg Landrum
#
import unittest, os, sys
from rdkit.six.moves import cPickle
from rdkit import RDConfig
from rdkit import Chem
from rdkit import DataStructs
from rdkit.Chem import MolCatalog
class TestCase(unittest.TestCase):
def test1(self):
cat = MolCatalog.CreateMolCatalog()
es = []
for smi in ('C1CCC1OC', 'C1CCC1', 'C'):
m = Chem.MolFromSmiles(smi)
entry = MolCatalog.MolCatalogEntry()
entry.SetMol(m)
self.assertTrue(entry.GetMol())
eSmi = Chem.MolToSmiles(entry.GetMol())
self.assertTrue(eSmi == Chem.MolToSmiles(m))
entry.SetDescription(smi)
self.assertTrue(entry.GetDescription() == smi)
es.append(entry)
v = cat.AddEntry(es[0])
self.assertTrue(v == 0)
self.assertTrue(cat.GetNumEntries() == 1)
v = cat.AddEntry(es[1])
self.assertTrue(v == 1)
self.assertTrue(cat.GetNumEntries() == 2)
v = cat.AddEntry(es[2])
self.assertTrue(v == 2)
self.assertTrue(cat.GetNumEntries() == 3)
cat.AddEdge(0, 1)
cat.AddEdge(0, 2)
cat.AddEdge(1, 2)
d = cPickle.dumps(cat)
es = None
entry = None
cat = None
cat = cPickle.loads(d)
self.assertTrue(cat.GetNumEntries() == 3)
cat = None
if __name__ == '__main__':
unittest.main()
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