/**
* Selects an optimum edge for elimination in structures without N2 nodes.
*
* <p>This might be severely broken! Would have helped if there was an explanation of how this
* algorithm worked.
*
* @param ring
* @param molecule
*/
private IBond checkEdges(IRing ring, IAtomContainer molecule) {
IRing r1, r2;
IRingSet ringSet = ring.getBuilder().newInstance(IRingSet.class);
IBond bond;
int minMaxSize = Integer.MAX_VALUE;
int minMax = 0;
logger.debug("Molecule: " + molecule);
Iterator<IBond> bonds = ring.bonds().iterator();
while (bonds.hasNext()) {
bond = (IBond) bonds.next();
molecule.removeElectronContainer(bond);
r1 = getRing(bond.getAtom(0), molecule);
r2 = getRing(bond.getAtom(1), molecule);
logger.debug("checkEdges: " + bond);
if (r1.getAtomCount() > r2.getAtomCount()) {
ringSet.addAtomContainer(r1);
} else {
ringSet.addAtomContainer(r2);
}
molecule.addBond(bond);
}
for (int i = 0; i < ringSet.getAtomContainerCount(); i++) {
if (((IRing) ringSet.getAtomContainer(i)).getBondCount() < minMaxSize) {
minMaxSize = ((IRing) ringSet.getAtomContainer(i)).getBondCount();
minMax = i;
}
}
return (IBond) ring.getElectronContainer(minMax);
}