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Missed constraint, reject double bonds in rings <= 7.
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johnmay committed May 9, 2018
1 parent c729923 commit e82dd29
Showing 1 changed file with 1 addition and 1 deletion.
Original file line number Diff line number Diff line change
Expand Up @@ -285,7 +285,7 @@ public List<IStereoElement> createAll() {
IBond bond = bondMap.get(v, w);
if (w > v && bond.getOrder() == IBond.Order.DOUBLE) {
if (centers.elementType(w) == Stereocenters.Type.Tricoordinate
&& centers.isStereocenter(w) && !isInSmallRing(bond)) {
&& centers.isStereocenter(w) && !isInSmallRing(bond, 7)) {
IStereoElement element = createGeometric(v, w, centers);
if (element != null) elements.add(element);
}
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