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Use SSSR to decide which side to put double bond.
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johnmay committed Nov 9, 2016
1 parent 9b27c41 commit 15e2c81
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Expand Up @@ -1241,7 +1241,7 @@ static int winding(IBond bond1, IBond bond2) {
*/
static Map<IBond, IAtomContainer> ringPreferenceMap(IAtomContainer container) {

final IRingSet relevantRings = Cycles.relevant(container).toRingSet();
final IRingSet relevantRings = Cycles.sssr(container).toRingSet();
final List<IAtomContainer> rings = AtomContainerSetManipulator.getAllAtomContainers(relevantRings);

Collections.sort(rings, new RingBondOffsetComparator());
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