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

    double[] testResult = {5, 2.25, 4};
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("O=C(O)CC");
    AtomContainerManipulator.removeHydrogens(mol);
    DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(mol).getValue();
    // position 0 =  kier1
    // positions 1 = kier2
    // THIS IS OK: Assert.assertEquals(testResult[1], ((Double)retval.get(1)).doubleValue(), 0.0001);
    // THIS IS OK: Assert.assertEquals(testResult[0], ((Double)retval.get(0)).doubleValue(), 0.0001);
    Assert.assertEquals(testResult[2], retval.get(2), 0.0001);
}