Merge pull request #388 from proteneer/descriptors_fix

  """

  name = 'descriptors'

  # (ytz): This is done to avoid future compatibility issues like inclusion of

  # the 3D descriptors or changing the feature size.

  allowedDescriptors = set(['MaxAbsPartialCharge',

    'MinPartialCharge',

    'MinAbsPartialCharge',

    'HeavyAtomMolWt',

    'MaxAbsEStateIndex',

    'NumRadicalElectrons',

    'NumValenceElectrons',

    'MinAbsEStateIndex',

    'MaxEStateIndex',

    'MaxPartialCharge',

    'MinEStateIndex',

    'ExactMolWt',

    'MolWt',

    'BalabanJ',

    'BertzCT',

    'Chi0',

    'Chi0n',

    'Chi0v',

    'Chi1',

    'Chi1n',

    'Chi1v',

    'Chi2n',

    'Chi2v',

    'Chi3n',

    'Chi3v',

    'Chi4n',

    'Chi4v',

    'HallKierAlpha',

    'Ipc',

    'Kappa1',

    'Kappa2',

    'Kappa3',

    'LabuteASA',

    'PEOE_VSA1',

    'PEOE_VSA10',

    'PEOE_VSA11',

    'PEOE_VSA12',

    'PEOE_VSA13',

    'PEOE_VSA14',

    'PEOE_VSA2',

    'PEOE_VSA3',

    'PEOE_VSA4',

    'PEOE_VSA5',

    'PEOE_VSA6',

    'PEOE_VSA7',

    'PEOE_VSA8',

    'PEOE_VSA9',

    'SMR_VSA1',

    'SMR_VSA10',

    'SMR_VSA2',

    'SMR_VSA3',

    'SMR_VSA4',

    'SMR_VSA5',

    'SMR_VSA6',

    'SMR_VSA7',

    'SMR_VSA8',

    'SMR_VSA9',

    'SlogP_VSA1',

    'SlogP_VSA10',

    'SlogP_VSA11',

    'SlogP_VSA12',

    'SlogP_VSA2',

    'SlogP_VSA3',

    'SlogP_VSA4',

    'SlogP_VSA5',

    'SlogP_VSA6',

    'SlogP_VSA7',

    'SlogP_VSA8',

    'SlogP_VSA9',

    'TPSA',

    'EState_VSA1',

    'EState_VSA10',

    'EState_VSA11',

    'EState_VSA2',

    'EState_VSA3',

    'EState_VSA4',

    'EState_VSA5',

    'EState_VSA6',

    'EState_VSA7',

    'EState_VSA8',

    'EState_VSA9',

    'VSA_EState1',

    'VSA_EState10',

    'VSA_EState2',

    'VSA_EState3',

    'VSA_EState4',

    'VSA_EState5',

    'VSA_EState6',

    'VSA_EState7',

    'VSA_EState8',

    'VSA_EState9',

    'FractionCSP3',

    'HeavyAtomCount',

    'NHOHCount',

    'NOCount',

    'NumAliphaticCarbocycles',

    'NumAliphaticHeterocycles',

    'NumAliphaticRings',

    'NumAromaticCarbocycles',

    'NumAromaticHeterocycles',

    'NumAromaticRings',

    'NumHAcceptors',

    'NumHDonors',

    'NumHeteroatoms',

    'NumRotatableBonds',

    'NumSaturatedCarbocycles',

    'NumSaturatedHeterocycles',

    'NumSaturatedRings',

    'RingCount',

    'MolLogP',

    'MolMR'])

  def __init__(self):

    self.descriptors = []

    for descriptor, function in Descriptors.descList:

        Molecule.

    """

    rval = []

    for _, function in Descriptors.descList:

    for desc_name, function in Descriptors.descList:

      if desc_name in self.allowedDescriptors:

         rval.append(function(mol))

    return rval