@Test
public void testPartialSigmaChargeDescriptor3() throws ClassNotFoundException, CDKException, java.lang.Exception {

    double[] testResult = {-0.3855, -0.0454, 0.0634, -0.0544, -0.0391, -0.0391}; /*
                                                                                  * from
                                                                                  * Petra
                                                                                  * online
                                                                                  * :
                                                                                  * http
                                                                                  * :
                                                                                  * /
                                                                                  * /
                                                                                  * www2
                                                                                  * .
                                                                                  * chemie
                                                                                  * .
                                                                                  * uni
                                                                                  * -
                                                                                  * erlangen
                                                                                  * .
                                                                                  * de
                                                                                  * /
                                                                                  * services
                                                                                  * /
                                                                                  * petra
                                                                                  * /
                                                                                  * smiles
                                                                                  * .
                                                                                  * phtml
                                                                                  */
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("[O-]C([H])=C([H])[H]");
    for (int i = 0; i < mol.getAtomCount(); i++) {
        double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
        Assert.assertEquals(testResult[i], result, 0.2);
    }
}