Wrote test for KlekotaRothFingerprinter

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>

Author: jonalv

src/main/org/openscience/cdk/fingerprint/KlekotaRothFingerprinter.java

@@ -8,6 +8,8 @@
 package org.openscience.cdk.fingerprint;
 
 
+import org.openscience.cdk.annotations.TestClass;
+
 /**
  * SMARTS based substructure fingerprint based on <emph>Chemical substructures 
  * that enrich for biological activity</emph> {@cdk.cite Klekota01112008}.
@@ -18,6 +20,7 @@
  * @cdk.module fingerprint
  * @cdk.githash
  */
+@TestClass("org.openscience.cdk.fingerprint.KlekotaRothFingerprinterTest")
 public class KlekotaRothFingerprinter extends SubstructureFingerprinter 
 {
 

src/test/org/openscience/cdk/fingerprint/KlekotaRothFingerprinterTest.java

@@ -0,0 +1,60 @@
+/* 
+ * Copyright (C) 2011 Jonathan Alvarsson <jonalv@users.sf.net>
+ * 
+ * Contact: cdk-devel@lists.sourceforge.net
+ * 
+ * This program is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ * All I ask is that proper credit is given for my work, which includes
+ * - but is not limited to - adding the above copyright notice to the beginning
+ * of your source code files, and to any copyright notice that you may distribute
+ * with programs based on this work.
+ * 
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ * 
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program; if not, write to the Free Software
+ * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. 
+ */
+package org.openscience.cdk.fingerprint;
+
+import java.util.BitSet;
+
+import org.junit.Assert;
+import org.junit.Test;
+import org.openscience.cdk.silent.SilentChemObjectBuilder;
+import org.openscience.cdk.smiles.SmilesParser;
+
+/**
+ * @cdk.module test-fingerprint
+ */
+public class KlekotaRothFingerprinterTest extends AbstractFingerprinterTest {
+
+	public IFingerprinter getFingerprinter() {
+		return new KlekotaRothFingerprinter();
+	}
+	
+    @Test
+    public void testGetSize() throws Exception {
+        IFingerprinter printer = getFingerprinter();
+        Assert.assertEquals(4860, printer.getSize());
+    }
+
+    @Test
+    public void testFingerprint() throws Exception {
+		SmilesParser parser = new SmilesParser(SilentChemObjectBuilder.getInstance());
+		IFingerprinter printer = getFingerprinter();
+
+		BitSet bs1 = printer.getFingerprint(parser.parseSmiles("C=C-C#N"));
+		BitSet bs2 = printer.getFingerprint(parser.parseSmiles("C=CCC(O)CC#N"));
+
+        Assert.assertEquals(4860,printer.getSize());
+        
+        Assert.assertTrue(FingerprinterTool.isSubset(bs2, bs1));
+    }
+}

src/test/org/openscience/cdk/modulesuites/MfingerprintTests.java

@@ -26,6 +26,7 @@
 import org.openscience.cdk.coverage.FingerprintCoverageTest;
 import org.openscience.cdk.fingerprint.EStateFingerprinterTest;
 import org.openscience.cdk.fingerprint.ExtendedFingerprinterTest;
+import org.openscience.cdk.fingerprint.KlekotaRothFingerprinterTest;
 import org.openscience.cdk.fingerprint.MACCSFingerprinterTest;
 import org.openscience.cdk.fingerprint.PubchemFingerprinterTest;
 import org.openscience.cdk.similarity.DistanceMomentTest;
@@ -45,6 +46,7 @@
     EStateFingerprinterTest.class,
     PubchemFingerprinterTest.class,    
     DistanceMomentTest.class,
-    TanimotoTest.class
+    TanimotoTest.class,
+    KlekotaRothFingerprinterTest.class
 })
 public class MfingerprintTests {}