Corrected canonical label sorting in the SmilesGenerator. This canoni…

…cal labels are long and thus when the difference between two values is taken the result may be larger then the largest possible integer. This in rare cases cause the value to overflow and thus make the comparator non-transitive. Change-Id: Ibaba56bb5e559bbf250459689e6b0cc5b286fa03 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Dec 12, 2012 · 704280a · 704280a
1 parent d7a55d3
commit 704280a
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/src/main/org/openscience/cdk/smiles/SmilesGenerator.java b/src/main/org/openscience/cdk/smiles/SmilesGenerator.java
@@ -655,8 +655,15 @@ private List getCanNeigh(final IAtom a, final IAtomContainer container)
 				{
 					public int compare(IAtom o1, IAtom o2)
 					{
-						return (int) ((Long) ( o1).getProperty("CanonicalLable") - (Long) (o2).getProperty("CanonicalLable"));
+						return label(o1).compareTo(label(o2));
 					}
+
+                    private Long label(IAtom atom){
+                        // cast can be removed in master
+                        Long label = (Long) atom.getProperty(InvPair.CANONICAL_LABEL);
+                        return label != null ? label : Long.MIN_VALUE;
+                    }
+
 				});
 		}
 		return v;