コード例 #1
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 def testCyclicSymmetryNumberDiMethylCycloButane(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on CC1CC(C)C1
     """
     molecule = Molecule().fromSMILES('CC1CC(C)C1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 4)
コード例 #2
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 def testCyclicSymmetryNumberS1(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on [CH]1CCC1CC1CC1
     """
     molecule = Molecule().fromSMILES('[CH]1CCC1CC1CC1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 1)
コード例 #3
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 def testCyclicSymmetryNumberMethylCycloPropene(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on C=C1CC1
     """
     molecule = Molecule().fromSMILES('C=C1CC1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 2)
コード例 #4
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 def testCyclicSymmetryNumberCyclohexane(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on C1CCCCC1
     """
     molecule = Molecule().fromSMILES('C1CCCCC1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 12)
コード例 #5
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 def testCyclicSymmetryNumberCyclohexan_tri_one(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on C1CCC(=O)C(=O)C1=O
     """
     molecule = Molecule().fromSMILES('C1CCC(=O)C(=O)C1=O')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 2)
コード例 #6
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ファイル: symmetryTest.py プロジェクト: yplitw/RMG-Py 
 def testCyclicSymmetryNumberCyclohexan_tri_one(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on C1CCC(=O)C(=O)C1=O
     """
     molecule = Molecule().fromSMILES('C1CCC(=O)C(=O)C1=O')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 2)
コード例 #7
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ファイル: symmetryTest.py プロジェクト: yplitw/RMG-Py 
 def testCyclicSymmetryNumberCyclohexane(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on C1CCCCC1
     """
     molecule = Molecule().fromSMILES('C1CCCCC1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 12)
コード例 #8
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 def testCyclicSymmetryNumberDiMethylCycloButane(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on CC1CC(C)C1
     """
     molecule = Molecule().fromSMILES('CC1CC(C)C1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 4)
コード例 #9
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 def testCyclicSymmetryNumberMethylCycloPropene(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on C=C1CC1
     """
     molecule = Molecule().fromSMILES('C=C1CC1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 2)
コード例 #10
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 def testCyclicSymmetryNumberS1(self):
     """
     Test the Molecule.calculateCyclicSymmetryNumber() on [CH]1CCC1CC1CC1
     """
     molecule = Molecule().fromSMILES('[CH]1CCC1CC1CC1')
     symmetryNumber = calculateCyclicSymmetryNumber(molecule)
     self.assertEqual(symmetryNumber, 1)