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()¶