refactored MannholdLogPDescriptor by hand

xperrylinn · xperrylinn · commit 4dded8e33920 · 2020-07-08T11:07:28.000-07:00
diff --git a/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/MannholdLogPDescriptor.java b/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/MannholdLogPDescriptor.java
@@ -22,6 +22,7 @@
 import org.openscience.cdk.exception.CDKException;
 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;
@@ -114,8 +115,8 @@ public DescriptorValue calculate(IAtomContainer atomContainer) {
         int carbonCount = 0;
         int heteroCount = 0;
         for (IAtom atom : ac.atoms()) {
-            if (!Elements.HYDROGEN.getSymbol().equals(atom.getSymbol())) {
-                if (Elements.CARBON.getSymbol().equals(atom.getSymbol())) {
+            if (atom.getAtomicNumber() != IElement.H) {
+                if (atom.getAtomicNumber() == IElement.C) {
                     carbonCount++;
                 } else {
                     heteroCount++;
