@Test
public void testPartialSigmaChargeDescriptor1() throws ClassNotFoundException, CDKException, java.lang.Exception {

    double[] testResult = {-0.2138, 0.079, 0.0942, -0.072, 0.0563, 0.0563}; /*
                                                                             * from
                                                                             * Petra
                                                                             * online
                                                                             * :
                                                                             * http
                                                                             * :
                                                                             * /
                                                                             * /
                                                                             * www2
                                                                             * .
                                                                             * chemie
                                                                             * .
                                                                             * uni
                                                                             * -
                                                                             * erlangen
                                                                             * .
                                                                             * de
                                                                             * /
                                                                             * services
                                                                             * /
                                                                             * petra
                                                                             * /
                                                                             * smiles
                                                                             * .
                                                                             * phtml
                                                                             */
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("[F+]=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, 0.003);
    }
}