/**
* Test generation of a reaction SMILES. I know, it's a stupid alchemic reaction, but it serves
* its purpose.
*/
@Test
public void testReactionSMILES() {
Reaction reaction = new Reaction();
IAtomContainer methane = new AtomContainer();
methane.addAtom(new Atom("C"));
reaction.addReactant(methane);
IAtomContainer magic = new AtomContainer();
magic.addAtom(new PseudoAtom("magic"));
reaction.addAgent(magic);
IAtomContainer gold = new AtomContainer();
gold.addAtom(new Atom("Au"));
reaction.addProduct(gold);
SmilesGenerator sg = new SmilesGenerator();
try {
String smiles = sg.createSMILES(reaction);
// logger.debug("Generated SMILES: " + smiles);
Assert.assertEquals("C>[*]>[Au]", smiles);
} catch (Exception exc) {
System.out.println(exc);
}
}
public void addProduct(IMolecule product, Double coefficient) {
logger.debug("Adding product with coefficient: ", product, "" + coefficient);
super.addProduct(product, coefficient);
}
public void addProduct(IMolecule product) {
logger.debug("Adding product: ", product);
super.addProduct(product);
}