Handle quadruple bonds in SMARTS matches.

cdk · Jun 17, 2015 · c963d7b · c963d7b
1 parent 1ba0333
commit c963d7b
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Showing 3 changed files with 14 additions and 2 deletions.
diff --git a/tool/smarts/src/main/java/org/openscience/cdk/smiles/smarts/parser/SmartsQueryVisitor.java b/tool/smarts/src/main/java/org/openscience/cdk/smiles/smarts/parser/SmartsQueryVisitor.java
@@ -434,6 +434,9 @@ public Object visit(ASTSimpleBond node, Object data) {
             case SMARTSParserConstants.T_BOND:
                 bond = new OrderQueryBond(IBond.Order.TRIPLE, builder);
                 break;
+            case SMARTSParserConstants.DOLLAR:
+                bond = new OrderQueryBond(IBond.Order.QUADRUPLE, builder);
+                break;
             case SMARTSParserConstants.ANY_BOND:
                 bond = new AnyOrderQueryBond(builder);
                 break;

diff --git a/tool/smarts/src/main/jjtree/org/openscience/cdk/smiles/smarts/parser/SMARTSParser.jjt b/tool/smarts/src/main/jjtree/org/openscience/cdk/smiles/smarts/parser/SMARTSParser.jjt
@@ -172,7 +172,7 @@ TOKEN_MGR_DECLS : {
     |
     <R_BRACKET : "]" > 
     |
-    <DOLLAR : "$" > 
+    <DOLLAR : "$" >  // also quad bond
     |
     <PLUS: "+" >
 }
@@ -521,7 +521,9 @@ void SimpleBond() #SimpleBond : {}
         <D_BOND> 
         | 
         <T_BOND> 
-        | 
+        |
+        <DOLLAR> 
+        |
         <AR_BOND> 
         | 
         <ANY_BOND> 

diff --git a/tool/smarts/src/test/java/org/openscience/cdk/smiles/smarts/parser/SMARTSSearchTest.java b/tool/smarts/src/test/java/org/openscience/cdk/smiles/smarts/parser/SMARTSSearchTest.java
@@ -578,6 +578,13 @@ public void testPropertyr5() throws Exception {
         Assert.assertEquals(5, results[1]);
     }
 
+    @Test
+    public void quadBond() throws Exception {
+        int[] results = match("*$*", "[Re]$[Re]");
+        Assert.assertEquals(2, results[0]);
+        Assert.assertEquals(1, results[1]);
+    }
+
     @Test
     public void testPropertyValence1() throws Exception {
         int[] results = match("[v4]", "C");