Also fail when the atom type is X (for unknown)

egonw · Jun 24, 2010 · 6676c50 · 6676c50
1 parent 2218191
commit 6676c50
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/plugins/net.bioclipse.cdk.business/src/net/bioclipse/cdk/domain/CDKMolecule.java b/plugins/net.bioclipse.cdk.business/src/net/bioclipse/cdk/domain/CDKMolecule.java
@@ -133,7 +133,8 @@ private String ensureFullAtomTyping(IAtomContainer hydrogenlessClone) {
         int i = 0;
         for (IAtomType type : types) {
         	i++;
-        	if (type == null) return "Cannot calculate SMILES; Missing " +
+        	if (type == null || "X".equals(type.getAtomTypeName()))
+        		return "Cannot calculate SMILES; Missing " +
         			"atom type for atom " + i + ": " +
         			hydrogenlessClone.getAtom(i-1);
         }