@Test
public void testPiElectronegativity2() throws ClassNotFoundException, CDKException, java.lang.Exception {

    double[] testResult = {0.0, 0.0, 3.2849, 0.0, 0.0, 0.0, 3.2849, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
            0.0, 0.0, 0.0};/*
                            * from Petra online:
                            * http://www2.chemie.uni-erlangen
                            * .de/services/petra/smiles.phtml
                            */
    IAtomicDescriptor descriptor = new PiElectronegativityDescriptor();
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("CCOCCCO");
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    addExplicitHydrogens(mol);
    LonePairElectronChecker lpcheck = new LonePairElectronChecker();
    lpcheck.saturate(mol);
    for (int i = 0; i < mol.getAtomCount(); i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        //	        logger.debug(mol.getAtom(i).getSymbol()+"-result: "+result);
        if (result == 0.0)
            Assert.assertEquals(testResult[i], result, 0.0001);
        else {
            Assert.assertTrue(result != 0.0);
            Assert.assertEquals(testResult[i], result, 0.2);
        }
    }
}