1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
|
# $Id$
#
# Copyright (C) 2006 Greg Landrum
#
import os
import pickle
import sys
import unittest
from rdkit import Chem, DataStructs, RDConfig
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 = pickle.dumps(cat)
es = None
entry = None
cat = None
cat = pickle.loads(d)
self.assertTrue(cat.GetNumEntries() == 3)
cat = None
if __name__ == '__main__':
unittest.main()
|
