Add atype 112

johnmay · johnmay · commit 2abc4ebefa89 · 2019-02-01T11:18:03.000Z
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
@@ -421,6 +421,7 @@ private double[] calculate(IAtomContainer atomContainer, String[] fragment, IRin
                     calcGroup109(i);
                     calcGroup110(i);
                     calcGroup111(i);
+                    calcGroup112(i);
                     calcGroup116_117_120(i);
                     calcGroup118_119(i);
                 }
@@ -1893,6 +1894,14 @@ private void calcGroup111(int i) {
         }
     }
 
+    private void calcGroup112(int i) {
+        if (fragment[i].equals("SsssB") ||
+            fragment[i].equals("SssBm")) {
+            frags[112]++;
+            alogpfrag[i] = 112;
+        }
+    }
+
     private void calcGroup116_117_120(int i) {
 
         // S in R=S
