Fix the NPE: 0 formal charges is the common CDK default if unset

Change-Id: I66ef745de55acbe2b6c18672cd3dc45c67794699
egonw · Sep 15, 2014 · 15a3f08 · 15a3f08
1 parent 87bbe61
commit 15a3f08
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/...mula/src/main/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java b/...mula/src/main/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java
@@ -808,7 +808,8 @@ public static IMolecularFormula getMolecularFormula(IAtomContainer atomContainer
         IAtom hAtom = null;
         for (IAtom iAtom : atomContainer.atoms()) {
             formula.addIsotope(iAtom);
-            charge += iAtom.getFormalCharge();
+            if (iAtom.getFormalCharge() != null)
+                charge += iAtom.getFormalCharge();
 
             if (iAtom.getImplicitHydrogenCount() != null && (iAtom.getImplicitHydrogenCount() > 0)) {
                 if (hAtom == null) hAtom = atomContainer.getBuilder().newInstance(IAtom.class, "H");