def test3Pickle1(self):
"""
"""
l = 1 << 42
v1 = ds.LongSparseIntVect(l)
self.assertRaises(IndexError, lambda: v1[l + 1])
v1[0] = 1
v1[2] = 2
v1[1 << 35] = 3
self.assertTrue(v1 == v1)
v2 = pickle.loads(pickle.dumps(v1))
self.assertTrue(v2 == v1)
v3 = ds.LongSparseIntVect(v2.ToBinary())
self.assertTrue(v2 == v3)
self.assertTrue(v1 == v3)
#pickle.dump(v1,file('lsiv.pkl','wb+'))
with open(os.path.join(RDConfig.RDBaseDir, 'Code/DataStructs/Wrap/testData/lsiv.pkl'),
'r') as tf:
buf = tf.read().replace('\r\n', '\n').encode('utf-8')
tf.close()
with io.BytesIO(buf) as f:
v3 = pickle.load(f)
self.assertTrue(v3 == v1)
def test3Pickle1(self):
"""
"""
l = 1L << 42
v1 = ds.LongSparseIntVect(l)
self.failUnlessRaises(IndexError, lambda: v1[l + 1])
v1[0] = 1
v1[2] = 2
v1[1L << 35] = 3
self.failUnless(v1 == v1)
v2 = cPickle.loads(cPickle.dumps(v1))
self.failUnless(v2 == v1)
v3 = ds.LongSparseIntVect(v2.ToBinary())
self.failUnless(v2 == v3)
self.failUnless(v1 == v3)
#cPickle.dump(v1,file('lsiv.pkl','wb+'))
v3 = cPickle.load(
file(
os.path.join(RDConfig.RDBaseDir,
'Code/DataStructs/Wrap/testData/lsiv.pkl'), 'rb'))
self.failUnless(v3 == v1)
def testTorsionValues(self):
import base64
testD=(('CCCO',b'AQAAAAgAAAD/////DwAAAAEAAAAAAAAAIECAAAMAAAABAAAA\n'),
('CNc1ccco1',b'AQAAAAgAAAD/////DwAAAAkAAAAAAAAAIICkSAEAAAABAAAAKVKgSQEAAAABAAAAKVCgUAEAAAAB\nAAAAKVCgUQEAAAABAAAAKVCkCAIAAAABAAAAKdCkCAIAAAABAAAAKVCgSAMAAAABAAAAKVCkSAMA\nAAABAAAAIICkSAMAAAABAAAA\n'),
)
for smi,txt in testD:
pkl = base64.decodestring(txt)
fp = rdMD.GetTopologicalTorsionFingerprint(Chem.MolFromSmiles(smi))
fp2 = DataStructs.LongSparseIntVect(pkl)
self.assertEqual(DataStructs.DiceSimilarity(fp,fp2),1.0)
self.assertEqual(fp,fp2)
def test2Long(self):
"""
"""
l = 1 << 42
v1 = ds.LongSparseIntVect(l)
self.assertRaises(IndexError, lambda: v1[l])
v1[0] = 1
v1[2] = 2
v1[1 << 35] = 3
self.assertTrue(v1 == v1)
self.assertTrue(v1.GetLength() == l)
v2 = ds.LongSparseIntVect(l)
self.assertTrue(v1 != v2)
v2 |= v1
self.assertTrue(v2 == v1)
v3 = v2 | v1
self.assertTrue(v3 == v1)
onVs = v1.GetNonzeroElements()
self.assertTrue(onVs == {0: 1, 2: 2, 1 << 35: 3})
def test2Long(self):
"""
"""
l = 1L << 42
v1 = ds.LongSparseIntVect(l)
self.failUnlessRaises(IndexError, lambda: v1[l])
v1[0] = 1
v1[2] = 2
v1[1L << 35] = 3
self.failUnless(v1 == v1)
self.failUnless(v1.GetLength() == l)
v2 = ds.LongSparseIntVect(l)
self.failUnless(v1 != v2)
v2 |= v1
self.failUnless(v2 == v1)
v3 = v2 | v1
self.failUnless(v3 == v1)
onVs = v1.GetNonzeroElements()
self.failUnless(onVs == {0L: 1, 2L: 2, 1L << 35: 3})
