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

    double[] testResult = {6.8954, 7.301, 4.8022, 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("C(=O)O");
    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("result: "+result);
        if (result == 0.0)
            Assert.assertEquals(testResult[i], result, 0.0001);
        else {
            Assert.assertTrue(result != 0.0);
            Assert.assertEquals(testResult[i], result, 2);
        }
    }
}