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)