Make sure TOTAL_DEGREE works correctly

johnmay · egonw · commit 813c120dfb29 · 2021-12-16T07:24:25.000+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
@@ -1787,7 +1787,7 @@ public static void create(IAtomContainer dst,
                     expr.and(new Expr(DEGREE,
                             atom.getBondCount()));
                 if (optset.contains(TOTAL_DEGREE))
-                    expr.and(new Expr(DEGREE,
+                    expr.and(new Expr(TOTAL_DEGREE,
                             atom.getBondCount() + atom.getImplicitHydrogenCount()));
                 if (optset.contains(IS_IN_RING) && atom.isInRing())
                     expr.and(new Expr(IS_IN_RING));
diff --git a/tool/smarts/src/test/java/org/openscience/cdk/smarts/MolToQueryTest.java b/tool/smarts/src/test/java/org/openscience/cdk/smarts/MolToQueryTest.java
@@ -88,6 +88,12 @@ public void elementAndDegree() throws InvalidSmilesException {
              Expr.Type.ELEMENT, Expr.Type.DEGREE);
     }
 
+    @Test
+    public void elementAndConnectivityDegree() throws InvalidSmilesException {
+        test("[#6X3]1~[#6X3]~[#6X3]~[#6X3]~[#7X2]~[#6X3]~1~[#6X4]", "c1cccnc1C",
+                Expr.Type.ELEMENT, Expr.Type.TOTAL_DEGREE);
+    }
+
     @Test
     public void complexDocExample() throws InvalidSmilesException {
         test("[nx2+0]1:[cx2+0]:[cx2+0]:[cx2+0](=[O&x0+0]):[cx2+0]:[cx2+0]:1",
