Change functionality - don't write colon (:) for peripheral aromatic …

…bonds, it is redundant.
cdk · Oct 6, 2016 · adff265 · adff265
1 parent a43a478
commit adff265
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/...gerprint/src/test/java/org/openscience/cdk/fingerprint/CircularFingerprintSmartsTest.java b/...gerprint/src/test/java/org/openscience/cdk/fingerprint/CircularFingerprintSmartsTest.java
@@ -88,10 +88,10 @@ public void testMol7() throws Exception {
 		String molSmiles = "c1ccccc1";
 		String expectedFPSmarts[][] = {
 
-				{ "c(:a):a" },
-				{ "c(:a)cc:a", "c(c:a)c:a", "c(cc:a):a" },
-				{ "c(:a)cccc:a", "c(c:a)ccc:a", "c(cc:a)cc:a", "c(ccc:a)c:a",
-						"c(cccc:a):a" },
+				{ "c(a)a" },
+				{ "c(a)cca", "c(ca)ca", "c(cca)a" },
+				{ "c(a)cccca", "c(ca)ccca", "c(cca)cca", "c(ccca)ca",
+						"c(cccca)a" },
 				{ "c1ccccc1", "c(c1)cccc1", "c(cc1)ccc1", "c(ccc1)cc1",
 						"c(cccc1)c1" } };
 		checkFPSmartsForMolecule(molSmiles, expectedFPSmarts);

diff --git a/tool/smarts/src/main/java/org/openscience/cdk/smarts/SubstructureSmarts.java b/tool/smarts/src/main/java/org/openscience/cdk/smarts/SubstructureSmarts.java
@@ -264,7 +264,7 @@ private void encodeExpr(int idx, int bprev, StringBuilder sb) {
             if (avisit[nbr] == 0) {
                 // peripheral bond
                 if (remain > 0) sb.append('(');
-                sb.append(mol.getBond(bidx).isAromatic() ? ':' : bexpr[bidx]);
+                sb.append(bexpr[bidx]);
                 sb.append(mol.getAtom(nbr).isAromatic() ? 'a' : '*');
                 if (remain > 0) sb.append(')');
             } else {

diff --git a/tool/smarts/src/test/java/org/openscience/cdk/smarts/SubstructureSmartsTest.java b/tool/smarts/src/test/java/org/openscience/cdk/smarts/SubstructureSmartsTest.java
@@ -62,7 +62,7 @@ public void indoleWithPeripheral() throws Exception {
         String smarts = generate("[nH]1ccc2c1cccc2",
                                  true,
                                  makeSeq(0,4));
-        assertThat(smarts, is("n(ccc(:a):a):a"));
+        assertThat(smarts, is("n(ccc(a)a)a"));
     }
 
     @Test