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rdkit/Code/DataStructs/Wrap/testDiscreteValueVect.py
Anna Brünisholz 82dbf4c66b switch to range-based for loops (#7278) 
* switch to range-based for loops

* Update Code/GraphMol/testChirality.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* fix a leak in the new DCLV code (#7279)

* fixes #7295 (#7303)

* tag 2024.03 release (#7308)

* tag release

* attempt to solve constant MD5 problems

* switch to getting the ComicNeue font from github instead of as a zip

* open new release cycle (#7314)

* restrict the application of 1,3- 1,5- conjugated cation normalization (#7287)

* propagate yaehmop build status (#7316)

* Fixes #7299 (#7304)

* clean up of python and c++ for-loops

* clang formatted testChirality

* fix test file

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
Co-authored-by: Riccardo Vianello <riccardo.vianello@gmail.com>
2024-04-08 14:16:27 +02:00

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# $Id$
#
# Copyright (C) 2007,2008 Greg Landrum
#
# @@ All Rights Reserved @@
#
import io
import os
import pickle
import unittest
from rdkit import DataStructs as ds
from rdkit import RDConfig
class TestCase(unittest.TestCase):
def setUp(self):
pass
def test1Discrete(self):
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2 * i] = 1
self.assertTrue(len(v1) == 30)
self.assertTrue(v1.GetTotalVal() == 15)
for i, vv1 in enumerate(v1):
self.assertTrue(vv1 == (i + 1) % 2)
self.assertRaises(ValueError, lambda: v1.__setitem__(5, 2))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
for i, _ in enumerate(v1):
v1[i] = i % 4
self.assertTrue(len(v1) == 30)
for i, vv1 in enumerate(v1):
self.assertTrue(vv1 == i % 4)
self.assertRaises(ValueError, lambda: v1.__setitem__(10, 6))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 30)
for i, _ in enumerate(v1):
v1[i] = i % 16
self.assertTrue(len(v1) == 30)
self.assertTrue(v1.GetTotalVal() == 211)
for i, vv1 in enumerate(v1):
self.assertTrue(vv1 == i % 16)
self.assertRaises(ValueError, lambda: v1.__setitem__(10, 16))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 32)
for i, _ in enumerate(v1):
v1[i] = i % 256
self.assertTrue(len(v1) == 32)
self.assertTrue(v1.GetTotalVal() == 496)
for i, vv1 in enumerate(v1):
self.assertTrue(vv1 == i % 256)
self.assertRaises(ValueError, lambda: v1.__setitem__(10, 256))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 300)
for i, _ in enumerate(v1):
v1[i] = i % 300
self.assertTrue(len(v1) == 300)
self.assertTrue(v1.GetTotalVal() == 44850)
self.assertRaises(ValueError, lambda: v1.__setitem__(10, 65536))
def test2VectDistances(self):
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2 * i] = 1
v2[2 * i] = 1
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
for i in range(30):
if (i % 3 == 0):
v2[i] = 1
else:
v2[i] = 0
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 15)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
for i in range(30):
v1[i] = i % 4
v2[i] = (i + 1) % 4
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 44)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
for i in range(16):
v1[i] = i % 16
v2[i] = i % 5
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 90)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
v1[0] = 34
v1[1] = 167
v1[2] = 3
v1[3] = 56
v1[4] = 128
v2[0] = 14
v2[1] = 67
v2[2] = 103
v2[3] = 6
v2[4] = 228
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 370)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
v1[0] = 2345
v1[1] = 64578
v1[2] = 34
v2[0] = 1345
v2[1] = 54578
v2[2] = 10034
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 21000)
def test3Pickles(self):
#outF = file('dvvs.pkl','wb+')
with open(os.path.join(RDConfig.RDBaseDir, 'Code/DataStructs/Wrap/testData/dvvs.pkl'),
'r') as inTF:
buf = inTF.read().replace('\r\n', '\n').encode('utf-8')
inTF.close()
with io.BytesIO(buf) as inF:
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2 * i] = 1
v2 = pickle.loads(pickle.dumps(v1))
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
# pickle.dump(v1,outF)
v2 = pickle.load(inF, encoding='bytes')
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal())
self.assertTrue(v2.GetTotalVal() != 0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
for i in range(30):
v1[i] = i % 4
v2 = pickle.loads(pickle.dumps(v1))
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
# pickle.dump(v1,outF)
v2 = pickle.load(inF, encoding='bytes')
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal())
self.assertTrue(v2.GetTotalVal() != 0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
for i in range(16):
v1[i] = i % 16
v2 = pickle.loads(pickle.dumps(v1))
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
# pickle.dump(v1,outF)
v2 = pickle.load(inF, encoding='bytes')
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal())
self.assertTrue(v2.GetTotalVal() != 0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
v1[0] = 34
v1[1] = 167
v1[2] = 3
v1[3] = 56
v1[4] = 128
v2 = pickle.loads(pickle.dumps(v1))
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
# pickle.dump(v1,outF)
v2 = pickle.load(inF, encoding='bytes')
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal())
self.assertTrue(v2.GetTotalVal() != 0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
v1[0] = 2345
v1[1] = 64578
v1[2] = 34
v2 = pickle.loads(pickle.dumps(v1))
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
# pickle.dump(v1,outF)
v2 = pickle.load(inF, encoding='bytes')
self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal())
self.assertTrue(v2.GetTotalVal() != 0)
def test4DiscreteVectOps(self):
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8)
for i in range(4):
v1[2 * i] = 2
self.assertTrue(v1.GetTotalVal() == 8)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8)
for i in range(4):
v2[2 * i + 1] = 2
v2[2 * i] = 1
self.assertTrue(v2.GetTotalVal() == 12)
v3 = v1 | v2
self.assertTrue(len(v3) == len(v2))
self.assertTrue(v3.GetTotalVal() == 16)
v3 = v1 & v2
self.assertTrue(len(v3) == len(v2))
self.assertTrue(v3.GetTotalVal() == 4)
v4 = v1 + v2
self.assertTrue(len(v4) == len(v2))
self.assertTrue(v4.GetTotalVal() == 20)
v4 = v1 - v2
self.assertTrue(v4.GetTotalVal() == 4)
v4 = v2 - v1
self.assertTrue(v4.GetTotalVal() == 8)
v4 = v2
v4 -= v1
self.assertTrue(v4.GetTotalVal() == 8)
v4 -= v4
self.assertTrue(v4.GetTotalVal() == 0)
def testIterator(self):
"""
connected to sf.net issue 1719831:
http://sourceforge.net/tracker/index.php?func=detail&aid=1719831&group_id=160139&atid=814650
"""
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2 * i] = 1
l1 = list(v1)
self.assertTrue(len(l1) == len(v1))
for v, l in zip(v1, l1):
self.assertTrue(l == v)
self.assertRaises(IndexError, lambda: v1[40])
def test9ToNumpy(self):
import numpy
bv = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 32)
bv[0] = 1
bv[1] = 4
bv[17] = 1
bv[23] = 8
bv[31] = 12
arr = numpy.zeros((3, ), 'i')
ds.ConvertToNumpyArray(bv, arr)
self.assertTrue(numpy.all(bv == arr))
if __name__ == '__main__':
unittest.main()
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