/* 
 * $Id$
 *
 *  Copyright (c) 2013, Novartis Institutes for BioMedical Research Inc.
 *  All rights reserved.
 * 
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are
 * met: 
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 *     * Redistributions of source code must retain the above copyright 
 *       notice, this list of conditions and the following disclaimer.
 *     * Redistributions in binary form must reproduce the above
 *       copyright notice, this list of conditions and the following 
 *       disclaimer in the documentation and/or other materials provided 
 *       with the distribution.
 *     * Neither the name of Novartis Institutes for BioMedical Research Inc. 
 *       nor the names of its contributors may be used to endorse or promote 
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 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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 */
package org.RDKit;

import static org.junit.Assert.*;

import java.io.File;

import org.junit.Test;

public class AlignTests extends GraphMolTest {


	@Test
	public void testO3ABasic () {
            String fname = new File(getRdBase(),
                                    "Code/GraphMol/MolAlign/test_data/ref_e2_O3A.sdf").getPath();
            SDMolSupplier sdsup = new SDMolSupplier(fname);
            ROMol m1 = sdsup.next();
            ROMol m2 = sdsup.next();
            Double_Pair res = m1.O3AAlignMol(m2);
            assertEquals(res.getFirst(),0.086,.001);
            assertEquals(res.getSecond(),119.98,.01);
            
	}
    
	public static void main(String args[]) {
		org.junit.runner.JUnitCore.main("org.RDKit.AlignTests");
	}

}

@@ -2008,12 +2008,8 @@
 f_e2
-_O3A
 .sdf

fix a bad test filename