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# Copyright (C) 2001 greg Landrum and Rational Discovery LLC
"""basic unit testing code for the substructure matching
"""
import os
import sys
import unittest
import RDConfig
class TestCase(unittest.TestCase):
def setUp(self):
#print '\n%s: '%self.shortDescription(),
# decipher the name of the executable
if (sys.platform == 'win32'):
exe = 'SubstructTest2___Win32_Debug/SubstructTest2.exe'
else:
exe = 'test2'
# update to use the full path
self.basePath = '%s/Code/GraphMol/Substruct' % (RDConfig.RDBaseDir)
self.exe = '%s/%s' % (self.basePath, exe)
self.passStr = 'Got a match: \n'
self.failStr = 'No match\n'
def testAtomListPass(self):
""" testing atom list matches which should pass """
smis = [
'C1=CC=CC=C1',
'C1C=CC=CC=1',
'N1=CC=CC=C1',
'C1=NC=CC=C1',
'C1=CN=CC=C1',
'C1=CC=NC=C1',
'C1=CC=CN=C1',
'C1=CC=CC=N1',
'P1=CC=CC=C1',
'C1=PC=CC=C1',
'C1=CP=CC=C1',
'C1=CC=PC=C1',
'C1=CC=CP=C1',
'C1=CC=CC=P1',
'C1=C(C)C=CC=C1',
'C1C=C(CC)C=C(C)C=1',
]
cdxFile = '%s/list-query.cdxml' % (self.basePath)
for smi in smis:
p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
l = p.read()
assert l.find(self.passStr) != -1, 'no match for (%s): %s' % (smi, l)
def testAtomListFail(self):
""" testing atom list matches which should fail """
smis = [
'C1CC=CC=C1',
'c1ccccc1',
'O1=CC=CC=C1',
'C1=NC=CN=C1',
'C1=CP=CO=C1',
]
cdxFile = '%s/list-query.cdxml' % (self.basePath)
for smi in smis:
p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
l = p.read()
assert l.find(self.failStr) != -1, 'invalid match for (%s): %s' % (smi, l)
def testBondListPass(self):
""" testing bond list matches which should pass """
smis = [
'CCCC=C',
'C=CCCC',
'CC=CC=C',
'C=CC=CC',
'C1CCC=CC1',
'C1CC=CC=C1'
'C=CC=CCCCO',
'CC=C(C=C)COC',
]
cdxFile = '%s/bond-query.cdxml' % (self.basePath)
for smi in smis:
p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
l = p.read()
assert l.find(self.passStr) != -1, 'no match for (%s): %s' % (smi, l)
def testBondListFail(self):
""" testing bond list matches which should fail """
smis = [
'CCCCC',
'C=COCC',
]
cdxFile = '%s/bond-query.cdxml' % (self.basePath)
for smi in smis:
p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
l = p.read()
assert l.find(self.failStr) != -1, 'invalid match for (%s): %s' % (smi, l)
if __name__ == '__main__':
unittest.main()
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