refactored WeightedPathDescriptor by hand

xperrylinn · xperrylinn · commit 83bb2d891853 · 2020-07-08T10:48:54.000-07:00
diff --git a/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptor.java b/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptor.java
@@ -23,6 +23,7 @@
 import org.openscience.cdk.graph.PathTools;
 import org.openscience.cdk.interfaces.IAtom;
 import org.openscience.cdk.interfaces.IAtomContainer;
+import org.openscience.cdk.interfaces.IElement;
 import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
 import org.openscience.cdk.qsar.DescriptorSpecification;
 import org.openscience.cdk.qsar.DescriptorValue;
@@ -155,6 +156,7 @@ public DescriptorValue calculate(IAtomContainer container) {
         IAtomContainer local = AtomContainerManipulator.removeHydrogens(container);
         int natom = local.getAtomCount();
         DoubleArrayResult retval = new DoubleArrayResult();
+        
 
         ArrayList<List<?>> pathList = new ArrayList<List<?>>();
 
@@ -181,7 +183,7 @@ public DescriptorValue calculate(IAtomContainer container) {
         int count = 0;
         for (int i = 0; i < natom; i++) {
             IAtom a = local.getAtom(i);
-            if (a.getSymbol().equalsIgnoreCase("C")) continue;
+            if (a.getAtomicNumber() == IElement.C) continue;
             count++;
             for (int j = 0; j < natom; j++) {
                 IAtom b = local.getAtom(j);
@@ -201,7 +203,7 @@ public DescriptorValue calculate(IAtomContainer container) {
         count = 0;
         for (int i = 0; i < natom; i++) {
             IAtom a = local.getAtom(i);
-            if (!a.getSymbol().equalsIgnoreCase("O")) continue;
+            if (a.getAtomicNumber() != IElement.O) continue;
             count++;
             for (int j = 0; j < natom; j++) {
                 IAtom b = local.getAtom(j);
@@ -221,7 +223,7 @@ public DescriptorValue calculate(IAtomContainer container) {
         count = 0;
         for (int i = 0; i < natom; i++) {
             IAtom a = local.getAtom(i);
-            if (!a.getSymbol().equalsIgnoreCase("N")) continue;
+            if (a.getAtomicNumber() != IElement.N) continue;
             count++;
             for (int j = 0; j < natom; j++) {
                 IAtom b = local.getAtom(j);
