@Ignore("Have to figure out how to store partial charges in CML2") public void testAtomPartialCharge() throws Exception { IAtomContainer mol = new AtomContainer(); Atom atom = new Atom("N"); double partialCharge = 0.5; atom.setCharge(partialCharge); mol.addAtom(atom); IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol); Assert.assertEquals(1, roundTrippedMol.getAtomCount()); IAtom roundTrippedAtom = roundTrippedMol.getAtom(0); Assert.assertEquals(atom.getCharge(), roundTrippedAtom.getCharge(), 0.0001); }