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41 lines
1.3 KiB
Python
Executable File
41 lines
1.3 KiB
Python
Executable File
# $Id$
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#
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# Copyright (C) 2001-2006 greg Landrum
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#
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# @@ All Rights Reserved @@
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#
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"""unit testing code for the SATIS numbers
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"""
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import unittest
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from Chem import *
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from Chem import SATIS
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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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def test1(self):
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""" first set of test cases
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"""
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data = [('CC(=O)NC',['0601010106', '0606070895', '0806999995', '0701060699',
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'0601010107']),
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('O=CC(=O)C',['0806999993', '0601060893', '0606060894', '0806999994',
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'0601010106']),
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('C(=O)OCC(=O)O',['0601080896', '0806999996', '0806069996', '0601010608',
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'0606080898', '0806999998', '0801069998']),
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('C(=O)[O-]',['0601080897', '0806999997', '0806999997']),
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('CP(F)(Cl)(Br)(O)',['0601010115', '1508091735', '0915999999',
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'1715999999', '3515999999', '0801159999']),
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]
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for smi,res in data:
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m = MolFromSmi(smi)
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satis = SATIS.SATISTypes(m)
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assert satis==res,"Bad SATIS for mol %s: %s should have been %s"%(smi,str(satis),
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str(res))
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if __name__ == '__main__':
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unittest.main()
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