Add atype 115

cdk · Feb 1, 2019 · 9ca9a14 · 9ca9a14
1 parent 2abc4eb
commit 9ca9a14
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/...lecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java b/...lecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java
@@ -422,6 +422,7 @@ private double[] calculate(IAtomContainer atomContainer, String[] fragment, IRin
                     calcGroup110(i);
                     calcGroup111(i);
                     calcGroup112(i);
+                    calcGroup115(i);
                     calcGroup116_117_120(i);
                     calcGroup118_119(i);
                 }
@@ -1902,6 +1903,13 @@ private void calcGroup112(int i) {
         }
     }
 
+    private void calcGroup115(int i) {
+        if (fragment[i].equals("SssssPp")) {
+            frags[115]++;
+            alogpfrag[i] = 115;
+        }
+    }
+
     private void calcGroup116_117_120(int i) {
 
         // S in R=S