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* Issue #1071: add yapf configuration file * yapf formatting of Code directory * yapf formatting of Contrib directory * yapf formatting of Data directory * yapf formatting of Docs directory * yapf formatting of External directory * yapf formatting of Projects directory * yapf formatting of Regress directory * yapf formatting of Scripts directory * yapf formatting of Web directory * yapf formatting of rdkit directory
91 lines
2.8 KiB
Python
Executable File
91 lines
2.8 KiB
Python
Executable File
# Copyright (C) 2001 greg Landrum and Rational Discovery LLC
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"""basic unit testing code for the substructure matching
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"""
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import RDConfig
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import unittest, os, sys
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class TestCase(unittest.TestCase):
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def setUp(self):
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#print '\n%s: '%self.shortDescription(),
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# decipher the name of the executable
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if (sys.platform == 'win32'):
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exe = 'SubstructTest2___Win32_Debug/SubstructTest2.exe'
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else:
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exe = 'test2'
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# update to use the full path
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self.basePath = '%s/Code/GraphMol/Substruct' % (RDConfig.RDBaseDir)
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self.exe = '%s/%s' % (self.basePath, exe)
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self.passStr = 'Got a match: \n'
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self.failStr = 'No match\n'
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def testAtomListPass(self):
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""" testing atom list matches which should pass """
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smis = ['C1=CC=CC=C1',
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'C1C=CC=CC=1',
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'N1=CC=CC=C1',
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'C1=NC=CC=C1',
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'C1=CN=CC=C1',
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'C1=CC=NC=C1',
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'C1=CC=CN=C1',
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'C1=CC=CC=N1',
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'P1=CC=CC=C1',
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'C1=PC=CC=C1',
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'C1=CP=CC=C1',
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'C1=CC=PC=C1',
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'C1=CC=CP=C1',
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'C1=CC=CC=P1',
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'C1=C(C)C=CC=C1',
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'C1C=C(CC)C=C(C)C=1', ]
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cdxFile = '%s/list-query.cdxml' % (self.basePath)
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for smi in smis:
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p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
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l = p.read()
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assert l.find(self.passStr) != -1, 'no match for (%s): %s' % (smi, l)
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def testAtomListFail(self):
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""" testing atom list matches which should fail """
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smis = ['C1CC=CC=C1',
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'c1ccccc1',
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'O1=CC=CC=C1',
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'C1=NC=CN=C1',
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'C1=CP=CO=C1', ]
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cdxFile = '%s/list-query.cdxml' % (self.basePath)
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for smi in smis:
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p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
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l = p.read()
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assert l.find(self.failStr) != -1, 'invalid match for (%s): %s' % (smi, l)
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def testBondListPass(self):
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""" testing bond list matches which should pass """
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smis = ['CCCC=C',
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'C=CCCC',
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'CC=CC=C',
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'C=CC=CC',
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'C1CCC=CC1',
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'C1CC=CC=C1'
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'C=CC=CCCCO',
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'CC=C(C=C)COC', ]
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cdxFile = '%s/bond-query.cdxml' % (self.basePath)
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for smi in smis:
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p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
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l = p.read()
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assert l.find(self.passStr) != -1, 'no match for (%s): %s' % (smi, l)
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def testBondListFail(self):
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""" testing bond list matches which should fail """
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smis = ['CCCCC',
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'C=COCC', ]
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cdxFile = '%s/bond-query.cdxml' % (self.basePath)
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for smi in smis:
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p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
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l = p.read()
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assert l.find(self.failStr) != -1, 'invalid match for (%s): %s' % (smi, l)
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if __name__ == '__main__':
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unittest.main()
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