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

    double[] testResult = {-0.3293, 0.017, 0.057, -0.3943}; /*
                                                             * from Petra
                                                             * online:
                                                             * http:/
                                                             * /www2.chemie
                                                             * .uni
                                                             * -erlangen.
                                                             * de/services
                                                             * /petra
                                                             * /smiles.phtml
                                                             */
    IAtomContainer molecule = builder.newInstance(IAtomContainer.class);
    molecule.addAtom(builder.newInstance(IAtom.class, "N"));
    molecule.addAtom(builder.newInstance(IAtom.class, "C"));
    molecule.addBond(0, 1, IBond.Order.SINGLE);
    molecule.addAtom(builder.newInstance(IAtom.class, "C"));
    molecule.addBond(1, 2, IBond.Order.SINGLE);
    molecule.addAtom(builder.newInstance(IAtom.class, "O"));
    molecule.addBond(2, 3, IBond.Order.SINGLE);
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule);
    addExplicitHydrogens(molecule);
    lpcheck.saturate(molecule);
    for (int i = 0; i < 4; i++) {
        double result = ((DoubleResult) descriptor.calculate(molecule.getAtom(i), molecule).getValue())
                .doubleValue();
        Assert.assertEquals(testResult[i], result, 0.01);
    }
}