rdkit.Chem.UnitTestSurf module

unit testing code for calculations in rdkit.Chem.MolSurf

class rdkit.Chem.UnitTestSurf.TestCase(methodName='runTest')

Bases: unittest.case.TestCase

dataNCI200 = '/scratch/RDKit_git/Data/NCI/first_200.tpsa.csv'

dataNCI5000 = '/scratch/RDKit_git/rdkit/Chem/test_data/NCI_5K_TPSA.csv'

dataTPSAregr = '/scratch/RDKit_git/rdkit/Chem/test_data/tpsa_regr.csv'

classmethod readNCI_200()

classmethod readNCI_5000()

classmethod readTPSAregres()

testHsAndTPSA()

testing the impact of Hs in the graph on PSA calculations This was sf.net issue 1969745

testTPSALong()

testTPSALongNCI()

testTPSAShort()

class rdkit.Chem.UnitTestSurf.TestCase_descriptorRegression(methodName='runTest')

Bases: unittest.case.TestCase

testLabuteASALong()

testMOELong()

testTPSALong()

class rdkit.Chem.UnitTestSurf.TestCase_python(methodName='runTest')

Bases: unittest.case.TestCase

Test the Python implementation of the various descriptors

test_pyLabuteASA()

test_pyLabuteHelper()

test_pyPEOE_VSA_()

test_pySMR_VSA_()

test_pySlogP_VSA_()

test_pyTPSA()

class rdkit.Chem.UnitTestSurf.TestData(lineNo, smiles, mol, expected)

Bases: tuple

expected

Alias for field number 3

lineNo

Alias for field number 0

mol

Alias for field number 2

smiles

Alias for field number 1

rdkit.Chem.UnitTestSurf.readPSAtestData(filename)

Read test data for PSA method from file

rdkit.Chem.UnitTestSurf.readRegressionData(filename, col)

Return entries form regression dataset. Returns the line number, smiles, molecule, and the value found in column col