Python Molecule.getRadicalCount示例

示例#1

文件： moleculeTest.py 项目： comocheng/RMG-Py

 def testRadicalCH2(self):
     """
     Test that the species [CH2] has two radical electrons and a spin multiplicity of 3.
     """
     molecule = Molecule().fromSMILES('[CH2]')
     self.assertEqual(molecule.atoms[0].radicalElectrons, 2)
     self.assertEqual(molecule.multiplicity, 3)
     self.assertEqual(molecule.getRadicalCount(), 2)

示例#2

 def testRadicalCH2(self):
     """
     Test that the species [CH2] has two radical electrons and a spin multiplicity of 3.
     """
     molecule = Molecule().fromSMILES('[CH2]')
     self.assertEqual(molecule.atoms[0].radicalElectrons, 2)
     self.assertEqual(molecule.multiplicity, 3)
     self.assertEqual(molecule.getRadicalCount(), 2)

示例#3

文件： moleculeTest.py 项目： comocheng/RMG-Py

 def testRadicalCH2CH2CH2(self):
     """
     Test radical count on [CH2]C[CH2]
     """
     molecule = Molecule().fromSMILES('[CH2]C[CH2]')
     self.assertEqual(molecule.getRadicalCount(), 2)

示例#4

 def testRadicalCH2CH2CH2(self):
     """
     Test radical count on [CH2]C[CH2]
     """
     molecule = Molecule().fromSMILES('[CH2]C[CH2]')
     self.assertEqual(molecule.getRadicalCount(), 2)