@Test
public void testCalculateCharges_IAtomContainer() throws Exception {

    double[] testResult = {0.0, 0.0, 0.0, 0.0, 0.0};
    GasteigerPEPEPartialCharges peoe = new GasteigerPEPEPartialCharges();
    IAtomContainer molecule = builder.newInstance(IAtomContainer.class);
    molecule.addAtom(new Atom("C"));
    molecule.addAtom(new Atom("F"));
    molecule.addBond(0, 1, IBond.Order.SINGLE);
    addExplicitHydrogens(molecule);
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule);
    lpcheck.saturate(molecule);
    peoe.calculateCharges(molecule);
    for (int i = 0; i < molecule.getAtomCount(); i++) {
        //logger.debug("Charge for atom:"+i+" S:"+mol.getAtomAt(i).getSymbol()+" Charge:"+mol.getAtomAt(i).getCharge());
        Assert.assertEquals(testResult[i], molecule.getAtom(i).getCharge(), 0.01);
    }
}