Difficult to find a reference for the value, very likely it was

johnmay · johnmay · commit 075d63acc593 · 2019-04-09T18:28:37.000+01:00
wrong to start with. This value changes due to 5f2ddf1.
diff --git a/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/geometry/surface/NeighborList.java b/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/geometry/surface/NeighborList.java
@@ -20,8 +20,6 @@
 
 package org.openscience.cdk.geometry.surface;
 
-import org.openscience.cdk.geometry.GeometryUtil;
-import org.openscience.cdk.graph.rebond.Point;
 import org.openscience.cdk.interfaces.IAtom;
 
 import javax.vecmath.Point3d;
diff --git a/descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/CPSADescriptorTest.java b/descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/CPSADescriptorTest.java
@@ -64,10 +64,10 @@ public void testCPSA() throws Exception {
          * retval.size(); i++) { System.out.println( retval.get(i) ); }
          */
 
-        Assert.assertEquals(0, retval.get(28), 0.0001);
-        Assert.assertEquals(1, retval.get(27), 0.0001);
-        Assert.assertEquals(0, retval.get(26), 0.0001);
-        Assert.assertEquals(356.8849, retval.get(25), 0.0001);
+        Assert.assertEquals(0, retval.get(28), 0.0001); // RPSA
+        Assert.assertEquals(1, retval.get(27), 0.0001); // RHSA
+        Assert.assertEquals(0, retval.get(26), 0.0001); // TPSA
+        Assert.assertEquals(231.66182, retval.get(25), 0.0001); // THSA
 
     }
 
