Avoid out of bounds.

johnmay · johnmay · commit cbf280ed75be · 2019-02-01T12:19:29.000Z
diff --git a/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java b/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java
@@ -1248,10 +1248,8 @@ private void calcGroup058_61(int i) {
         // 58: O in =O
         // 61: --O in nitro, N-oxides
         // 62: O in O-
-        IAtom ca0 = (IAtom) ca.get(0);
-
         if (fragment[i].equals("SsOm")) {
-
+            IAtom ca0 = (IAtom) ca.get(0);
             if (ca0.getSymbol().equals("N") && ca0.getFormalCharge() == 1) {
                 frags[61]++;
                 alogpfrag[i] = 61;
@@ -1261,6 +1259,7 @@ private void calcGroup058_61(int i) {
             }
 
         } else if (fragment[i].equals("SdO")) {
+            IAtom ca0 = (IAtom) ca.get(0);
             if (ca0.getSymbol().equals("N") && ca0.getFormalCharge() == 1) {
                 frags[61]++;
                 alogpfrag[i] = 61;
