Ensure that we set the diagonal values of the Burden matrix correctly…

…. Fixes bug 3347528

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>

src/main/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptor.java

@@ -23,6 +23,8 @@
  */
 package org.openscience.cdk.qsar.descriptors.molecular;
 
+import Jama.EigenvalueDecomposition;
+import Jama.Matrix;
 import org.openscience.cdk.CDKConstants;
 import org.openscience.cdk.annotations.TestClass;
 import org.openscience.cdk.annotations.TestMethod;
@@ -48,9 +50,6 @@
 import org.openscience.cdk.tools.LonePairElectronChecker;
 import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
 
-import Jama.EigenvalueDecomposition;
-import Jama.Matrix;
-
 /**
  * Eigenvalue based descriptor noted for its utility in chemical diversity.
  * Described by Pearlman et al. {@cdk.cite PEA99}.
@@ -391,7 +390,7 @@ public DescriptorValue calculate(IAtomContainer container) {
         counter = 0;
         for (int i = 0; i < molecule.getAtomCount(); i++) {
             if (molecule.getAtom(i).getSymbol().equals("H")) continue;
-            diagvalue[counter] = 1.0; molecule.getAtom(i).getCharge();
+            diagvalue[counter] = molecule.getAtom(i).getCharge();
             counter++;
         }
         burdenMatrix = BurdenMatrix.evalMatrix(molecule, diagvalue);