rdkit.Chem.UnitTestSurf module — The RDKit 2016.09.1 documentation

# 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