rdkit.Chem.UnitTestGraphDescriptors_2 module — The RDKit 2016.09.1 documentation

# rdkit.Chem.UnitTestGraphDescriptors_2 module

unit testing code for graph-theoretical descriptors

class `rdkit.Chem.UnitTestGraphDescriptors_2.` `TestCase`(methodName='runTest')

  Bases: `unittest.case.TestCase`

  `testBalabanJ`()

    test calculation of the Balaban J value

    J values are from Balaban’s paper and have had roundoff errors and typos corrected.

  `testBertzCT`()
  `testChi0Long`()
  `testChi0n`()
  `testChi0v`()
  `testChi1Long`()
  `testChi1n`()

    test calculation of Chi1n

  `testChi1v`()
  `testChi2n`()
  `testChi2v`()
  `testChi3n`()
  `testChi3v`()
  `testChi4n`()
  `testChi4v`()
  `testChi5v`()
  `testHallKierAlpha`()
  `testIpc`()
  `testIssue125`()
  `testKappa1`()

    test calculation of the Hall-Kier kappa1 value

    corrected data from Tables 3 and 6 of Rev. Comp. Chem. vol 2, 367-422, (1991)

  `testKappa2`()

    test calculation of the Hall-Kier kappa2 value

    corrected data from Tables 5 and 6 of Rev. Comp. Chem. vol 2, 367-422, (1991)

  `testKappa3`()

    test calculation of the Hall-Kier kappa3 value

    corrected data from Tables 3 and 6 of Rev. Comp. Chem. vol 2, 367-422, (1991)

  `testOrderDepend`()
  `testPathCounts`()

    FIX: this should be in some other file

  `test_FullRegression`()

class `rdkit.Chem.UnitTestGraphDescriptors_2.` `TestCase_python`(methodName='runTest')

  Bases: `unittest.case.TestCase`

  Test the Python implementation of the various descriptors

  `test_equivalence`()

`rdkit.Chem.UnitTestGraphDescriptors_2.` `feq`(n1, n2, tol=0.0001)