@Test
public void testChargedMolecule() throws Exception {

    String filename = "data/mdl/cpsa-charged.sdf";
    InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
    ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
    ChemFile content = (ChemFile) reader.read((ChemObject) new ChemFile());
    List cList = ChemFileManipulator.getAllAtomContainers(content);
    IAtomContainer ac = (IAtomContainer) cList.get(0);
    DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(ac).getValue();
    int ndesc = retval.length();
    for (int i = 0; i < ndesc; i++)
        Assert.assertTrue(retval.get(i) != Double.NaN);
}