Fixed generation of SMILES with non-charged nitrogen rings with an im…

…plicit hydrogen (bug #1300) Change-Id: I92720e88b167116c01b2d049ff8af55c833f1d21 Signed-off-by: John May <john.wilkinsonmay@gmail.com>
cdk · Jun 3, 2013 · 4e6a80a · 4e6a80a
1 parent 77bff39
commit 4e6a80a
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/main/org/openscience/cdk/smiles/SmilesGenerator.java b/src/main/org/openscience/cdk/smiles/SmilesGenerator.java
@@ -1652,7 +1652,8 @@ private void parseAtom(IAtom a, StringBuffer buffer, IAtomContainer container, b
 			boolean isSpecialNitrogen =
 				a.getSymbol().equals("N") &&
 				a.getHybridization() == IAtomType.Hybridization.PLANAR3 &&
-				container.getConnectedAtomsList(a).size() != 3;
+				container.getConnectedAtomsList(a).size() != 3 &&
+				(a.getFormalCharge() == null || a.getFormalCharge() == 0);
 			brackets = brackets | isSpecialNitrogen;
 
 			if (chiral && stereo && (BondTools.isTrigonalBipyramidalOrOctahedral(container, a)!=0 || BondTools.isSquarePlanar(container, a) || BondTools.isTetrahedral(container, a,false) != 0 || BondTools.isSquarePlanar(container, a)))