/** 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));
}
