/**
* Partition the bonding partners of a given atom into ring atoms and non-ring atoms
*
* @param atom The atom whose bonding partners are to be partitioned
* @param ring The ring against which the bonding partners are checked
* @param ringAtoms An AtomContainer to store the ring bonding partners
* @param nonRingAtoms An AtomContainer to store the non-ring bonding partners
*/
public void partitionNonRingPartners(
IAtom atom, IRing ring, IAtomContainer ringAtoms, IAtomContainer nonRingAtoms) {
java.util.List atoms = molecule.getConnectedAtomsList(atom);
for (int i = 0; i < atoms.size(); i++) {
IAtom curAtom = (IAtom) atoms.get(i);
if (!ring.contains(curAtom)) {
nonRingAtoms.addAtom(curAtom);
} else {
ringAtoms.addAtom(curAtom);
}
}
}
/**
* Fixes Aromaticity of the molecule i.e. need to find rings and aromaticity again since added H's
*
* @param mol
*/
@TestMethod("testFixAromaticity")
public static void configure(IAtomContainer mol) {
// need to find rings and aromaticity again since added H's
IRingSet ringSet = null;
try {
AllRingsFinder arf = new AllRingsFinder();
ringSet = arf.findAllRings(mol);
} catch (Exception e) {
e.printStackTrace();
}
try {
// figure out which atoms are in aromatic rings:
CDKHydrogenAdder cdk = CDKHydrogenAdder.getInstance(DefaultChemObjectBuilder.getInstance());
cdk.addImplicitHydrogens(mol);
ExtAtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
CDKHueckelAromaticityDetector.detectAromaticity(mol);
// figure out which rings are aromatic:
RingSetManipulator.markAromaticRings(ringSet);
// figure out which simple (non cycles) rings are aromatic:
// only atoms in 6 membered rings are aromatic
// determine largest ring that each atom is a part of
for (int i = 0; i < mol.getAtomCount(); i++) {
mol.getAtom(i).setFlag(CDKConstants.ISAROMATIC, false);
jloop:
for (int j = 0; j < ringSet.getAtomContainerCount(); j++) {
// logger.debug(i+"\t"+j);
IRing ring = (IRing) ringSet.getAtomContainer(j);
if (!ring.getFlag(CDKConstants.ISAROMATIC)) {
continue jloop;
}
boolean haveatom = ring.contains(mol.getAtom(i));
// logger.debug("haveatom="+haveatom);
if (haveatom && ring.getAtomCount() == 6) {
mol.getAtom(i).setFlag(CDKConstants.ISAROMATIC, true);
}
}
}
} catch (Exception e) {
e.printStackTrace();
}
}
