B and Si also considered Hetero atoms, any single aromatic bond is ok…

…ay for alpha carbon.
cdk · Feb 1, 2019 · dd5492e · dd5492e
1 parent 7db26b8
commit dd5492e
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/...lecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java b/...lecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ALOGPDescriptor.java
@@ -450,9 +450,11 @@ private double[] calculate(IAtomContainer atomContainer, String[] fragment, IRin
 
     private static boolean isHetero(IAtom atom) {
         switch (atom.getAtomicNumber()) {
+            case 5: // B
             case 7: // N
             case 8: // O
             case 9: // F
+            case 14: // Si
             case 15: // P
             case 16: // S
             case 17: // Cl
@@ -1129,7 +1131,7 @@ else if (ndoub == 2 || ntrip == 1)
                         if (isHetero(nbor2)) {
                             switch (bond2.getOrder()) {
                                 case SINGLE:
-                                    if (bond2.isAromatic() && !isPyrroleLikeHetero(nbor2))
+                                    if (bond2.isAromatic())
                                         numAromX++;
                                     break;
                                 case DOUBLE: