Add atype 115

johnmay · johnmay · commit 9ca9a1440fca · 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
@@ -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

Original file line number	Diff line number	Diff line change
`@@ -422,6 +422,7 @@ private double[] calculate(IAtomContainer atomContainer, String[] fragment, IRin`
`422`	`422`	`calcGroup110(i);`
`423`	`423`	`calcGroup111(i);`
`424`	`424`	`calcGroup112(i);`
	`425`	`+ calcGroup115(i);`
`425`	`426`	`calcGroup116_117_120(i);`
`426`	`427`	`calcGroup118_119(i);`
`427`	`428`	`}`
`@@ -1902,6 +1903,13 @@ private void calcGroup112(int i) {`
`1902`	`1903`	`}`
`1903`	`1904`	`}`
`1904`	`1905`
	`1906`	`+ private void calcGroup115(int i) {`
	`1907`	`+ if (fragment[i].equals("SssssPp")) {`
	`1908`	`+ frags[115]++;`
	`1909`	`+ alogpfrag[i] = 115;`
	`1910`	`+ }`
	`1911`	`+ }`
	`1912`	`+`
`1905`	`1913`	`private void calcGroup116_117_120(int i) {`
`1906`	`1914`
`1907`	`1915`	`// S in R=S`