Added unit test for bug 2871303, which appears to be resolved now

cdk · Oct 19, 2010 · cc163e1 · cc163e1
1 parent 74f8661
commit cc163e1
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Showing 2 changed files with 36 additions and 7 deletions.
diff --git a/src/test/org/openscience/cdk/fingerprint/SubstructureFingerprinterTest.java b/src/test/org/openscience/cdk/fingerprint/SubstructureFingerprinterTest.java
@@ -28,14 +28,14 @@
  */
 package org.openscience.cdk.fingerprint;
 
-import java.util.BitSet;
-
 import org.junit.Assert;
 import org.junit.Test;
 import org.openscience.cdk.DefaultChemObjectBuilder;
 import org.openscience.cdk.interfaces.IAtomContainer;
 import org.openscience.cdk.smiles.SmilesParser;
 
+import java.util.BitSet;
+
 /**
  * @cdk.module test-fingerprint
  */
@@ -87,5 +87,22 @@ public void testFingerprint() throws Exception {
         Assert.assertTrue(fp.get(1));
         Assert.assertFalse(fp.get(100));
     }
+
+    /**
+     * @cdk.bug 2871303
+     *
+     * While this test fails, Daylight says that the
+     * SMARTS pattern used for vinylogous ester should
+     * match benzaldehyde twice. So according to the
+     * supplied definition this answer is actually correct.
+     */
+    @Test
+    public void testVinylogousEster() throws Exception {
+        String benzaldehyde = "c1ccccc1C=O";
+        IFingerprinter fprinter = new SubstructureFingerprinter();
+        SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
+        BitSet fp = fprinter.getFingerprint(sp.parseSmiles(benzaldehyde));
+        Assert.assertFalse("Bit 136 (vinylogous ester) is set to true", fp.get(136));
+    }
 }
 
diff --git a/src/test/org/openscience/cdk/smiles/smarts/parser/SMARTSSearchTest.java b/src/test/org/openscience/cdk/smiles/smarts/parser/SMARTSSearchTest.java
@@ -20,9 +20,6 @@
  */
 package org.openscience.cdk.smiles.smarts.parser;
 
-import java.io.InputStream;
-import java.util.List;
-
 import org.junit.Assert;
 import org.junit.Test;
 import org.openscience.cdk.CDKTestCase;
@@ -41,6 +38,9 @@
 import org.openscience.cdk.tools.LoggingToolFactory;
 import org.openscience.cdk.tools.manipulator.ChemFileManipulator;
 
+import java.io.InputStream;
+import java.util.List;
+
 /**
  * JUnit test routines for the SMARTS substructure search.
  *
@@ -50,7 +50,7 @@
  */
 public class SMARTSSearchTest extends CDKTestCase {
 
-    private static ILoggingTool logger =
+    private static ILoggingTool logger =
         LoggingToolFactory.createLoggingTool(SMARTSSearchTest.class);
 
     private int[] match(String smarts, String smiles) throws Exception {
@@ -1627,6 +1627,18 @@ public void testLeadingHydrogen() throws Exception {
         Assert.assertEquals(1, results[1]);
     }
 
-
+    /**
+     * @cdk.bug 2871303
+     * <p/>
+     * Note that this test passes, and really indicates that
+     * the SMARTS below is not a correct one for vinylogous
+     * esters
+     */
+    @Test
+    public void testVinylogousEster() throws Exception {
+        int[] results = match("[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])]", "c1ccccc1C=O");
+        Assert.assertEquals(2, results[0]);
+        Assert.assertEquals(2, results[1]);
+    }
 }