[Cdk-commits] SF.net SVN: cdk: [8589] branches/cdk-1.0.x/src/org/openscience/cdk/test/ fingerprint/ExtendedFingerprinterTest.java

[<sh...@us...>]

Revision: 8589
          http://cdk.svn.sourceforge.net/cdk/?rev=8589&view=rev
Author:   shk3
Date:     2007-07-26 01:04:35 -0700 (Thu, 26 Jul 2007)

Log Message:
-----------
removed some system.outs

Modified Paths:
--------------
    branches/cdk-1.0.x/src/org/openscience/cdk/test/fingerprint/ExtendedFingerprinterTest.java

Modified: branches/cdk-1.0.x/src/org/openscience/cdk/test/fingerprint/ExtendedFingerprinterTest.java
===================================================================
--- branches/cdk-1.0.x/src/org/openscience/cdk/test/fingerprint/ExtendedFingerprinterTest.java	2007-07-25 20:36:23 UTC (rev 8588)
+++ branches/cdk-1.0.x/src/org/openscience/cdk/test/fingerprint/ExtendedFingerprinterTest.java	2007-07-26 08:04:35 UTC (rev 8589)
@@ -24,19 +24,25 @@
  */
 package org.openscience.cdk.test.fingerprint;
 
+import java.io.InputStream;
 import java.util.BitSet;
 
 import junit.framework.Test;
 import junit.framework.TestSuite;
 
 import org.openscience.cdk.Molecule;
+import org.openscience.cdk.aromaticity.HueckelAromaticityDetector;
 import org.openscience.cdk.fingerprint.ExtendedFingerprinter;
 import org.openscience.cdk.fingerprint.FingerprinterTool;
 import org.openscience.cdk.fingerprint.IFingerprinter;
+import org.openscience.cdk.interfaces.IMolecule;
 import org.openscience.cdk.interfaces.IRingSet;
+import org.openscience.cdk.io.MDLReader;
+import org.openscience.cdk.io.MDLV2000Reader;
 import org.openscience.cdk.ringsearch.AllRingsFinder;
 import org.openscience.cdk.templates.MoleculeFactory;
 import org.openscience.cdk.test.CDKTestCase;
+import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
 
 /**
  * @cdk.module test-standard
@@ -108,5 +114,39 @@
 		assertTrue(FingerprinterTool.isSubset(bs, bs1));
 	}
 	
+	public void testBugX() throws java.lang.Exception {
+		ExtendedFingerprinter fingerprinter = new ExtendedFingerprinter();
+		assertNotNull(fingerprinter);
+		
+		String filename_mol = "data/mdl/superstruc.mol";
+		InputStream ins1 = this.getClass().getClassLoader().getResourceAsStream(filename_mol);
+		MDLReader reader1 = new MDLReader(ins1);
+		Molecule mol1 = (Molecule) reader1.read(new Molecule());
+		HueckelAromaticityDetector.detectAromaticity(mol1);
+
+		String filename_mol2 = "data/mdl/substruc.mol";
+		InputStream ins2 = this.getClass().getClassLoader().getResourceAsStream(filename_mol2);
+		//MDLReader reader2 = new MDLReader(ins2);
+		//Molecule mol2 = (Molecule) reader2.read(new Molecule());
+		//HueckelAromaticityDetector.detectAromaticity(mol2);
+
+        MDLV2000Reader mdlreader = new MDLV2000Reader(ins2);
+        IMolecule mol2 = (IMolecule) mdlreader.read(new org.openscience.cdk.Molecule());
+        //AtomUtils.normalize(molWithH, path);
+        HueckelAromaticityDetector.detectAromaticity(mol2, false);
+        mol2 = (IMolecule) AtomContainerManipulator.removeHydrogens(mol2);
+        for (int m = 0; m < mol2.getAtomCount(); m++) {
+          mol2.getAtom(m).setHydrogenCount(0);
+        }
+        BitSet bs1 = new ExtendedFingerprinter().getFingerprint(mol2);
+        HueckelAromaticityDetector.detectAromaticity(mol2, false);
+
+		
+		BitSet bs = fingerprinter.getFingerprint(mol1);
+		System.err.println(bs);
+		//BitSet bs1 = fingerprinter.getFingerprint(mol2,arf.findAllRings(mol2));
+		System.err.println(bs1);
+		assertTrue(FingerprinterTool.isSubset(bs, bs1));
+	}
 }
 


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