Set atomic number as well as symbol for work by @xperrylinn.

johnmay · johnmay · commit 3a3775e5f330 · 2020-07-18T22:00:29.000+01:00
diff --git a/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/QueryAtomContainer.java b/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/QueryAtomContainer.java
@@ -1806,8 +1806,10 @@ public static QueryAtomContainer create(IAtomContainer mol, Expr.Type... opts) {
             // these to be set for a query!
             if (optset.contains(Expr.Type.ELEMENT) ||
                 optset.contains(Expr.Type.AROMATIC_ELEMENT) ||
-                optset.contains(Expr.Type.ALIPHATIC_ELEMENT))
+                optset.contains(Expr.Type.ALIPHATIC_ELEMENT)) {
                 qatom.setSymbol(atom.getSymbol());
+                qatom.setAtomicNumber(atom.getAtomicNumber());
+            }
             if (optset.contains(Expr.Type.AROMATIC_ELEMENT) ||
                 optset.contains(Expr.Type.IS_AROMATIC))
                 qatom.setIsAromatic(atom.isAromatic());
