gistfile1.java

  public static IChemObjectBuilder builder = 
        NoNotificationChemObjectBuilder.getInstance();
    
    public IMolecule makeCHXFragment(int hCount) {
        IMolecule mol = builder.newMolecule();
        mol.addAtom(builder.newAtom("C"));
        mol.getAtom(0).setHydrogenCount(hCount);
        return mol;
    }
    
    @Test
    public void c6H12Test() throws Exception {
        DeterministicGenerator dg = new DeterministicGenerator(false);
        List<IMolecule> input = new ArrayList<IMolecule>();
        input.add(makeCHXFragment(1));
        input.add(makeCHXFragment(1));
        
        input.add(makeCHXFragment(2));
        input.add(makeCHXFragment(2));
        
        input.add(makeCHXFragment(3));
        input.add(makeCHXFragment(3));
        
        FragmentList result = dg.generateIsomers(input, "C6H12");
        for (String smiles : result.smiles) {
            System.out.println(smiles);
        }
    }