/** A unit test for JUnit */ @Test public void testPartitioning() { String smiles = ""; IAtomContainer molecule = new AtomContainer(); SmilesGenerator sg = new SmilesGenerator(); Atom sodium = new Atom("Na"); sodium.setFormalCharge(+1); Atom hydroxyl = new Atom("O"); hydroxyl.setImplicitHydrogenCount(1); hydroxyl.setFormalCharge(-1); molecule.addAtom(sodium); molecule.addAtom(hydroxyl); try { smiles = sg.createSMILES(molecule); } catch (Exception exc) { System.out.println(exc); if (!standAlone) { Assert.fail(); } } if (standAlone) { System.err.println("SMILES: " + smiles); } Assert.assertTrue(smiles.indexOf(".") != -1); }
/** Tests whether the saturation checker gets a proton right. */ @Test public void testIsSaturated_Proton() throws Exception { // test H+ IAtomContainer m = new AtomContainer(); Atom h = new Atom("H"); h.setFormalCharge(+1); m.addAtom(h); Assert.assertTrue(satcheck.isSaturated(h, m)); }