Exemplo n.º 1
0
 /** A bug reported for JChemPaint. */
 @Test
 public void testSFBug956923() throws Exception {
   String smiles = "";
   IAtomContainer molecule = new AtomContainer();
   SmilesGenerator sg = new SmilesGenerator();
   Atom sp2CarbonWithOneHydrogen = new Atom("C");
   sp2CarbonWithOneHydrogen.setHybridization(Hybridization.SP2);
   sp2CarbonWithOneHydrogen.setImplicitHydrogenCount(1);
   molecule.addAtom(sp2CarbonWithOneHydrogen);
   molecule.addAtom((Atom) sp2CarbonWithOneHydrogen.clone());
   molecule.addAtom((Atom) sp2CarbonWithOneHydrogen.clone());
   molecule.addAtom((Atom) sp2CarbonWithOneHydrogen.clone());
   molecule.addAtom((Atom) sp2CarbonWithOneHydrogen.clone());
   molecule.addAtom((Atom) sp2CarbonWithOneHydrogen.clone());
   molecule.addBond(0, 1, IBond.Order.SINGLE);
   molecule.addBond(1, 2, IBond.Order.SINGLE);
   molecule.addBond(2, 3, IBond.Order.SINGLE);
   molecule.addBond(3, 4, IBond.Order.SINGLE);
   molecule.addBond(4, 5, IBond.Order.SINGLE);
   molecule.addBond(5, 0, IBond.Order.SINGLE);
   try {
     smiles = sg.createSMILES(molecule);
   } catch (Exception exc) {
     Assert.fail(exc.getMessage());
   }
   Assert.assertEquals("c1ccccc1", smiles);
 }