rdkit.Chem.EState.UnitTestEState module — The RDKit 2016.09.1 documentation

# rdkit.Chem.EState.UnitTestEState module

unit testing code for the EState indices

validation values are from the paper (JCICS _31_ 76-81 (1991))

class `rdkit.Chem.EState.UnitTestEState.` `TestCase`(methodName='runTest')

  Bases: `unittest.case.TestCase`

  `test_GetPrincipleQuantumNumber`()
  `test_aromatics`()
  `test_cacheEstate`()
  `test_exampleCode`()
  `test_heteroatoms1`()
  `test_heteroatoms2`()
  `test_isomers`()
  `test_simpleMolecules`()