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/*
* $Id$
*
* 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:
*
* * 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
* products derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
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.sdf").getPath();
SDMolSupplier sdsup = new SDMolSupplier(fname);
ROMol m1 = sdsup.next();
ROMol m2 = sdsup.next();
Double_Pair res = m1.O3AAlignMol(m2);
assertEquals(res.getFirst(),0.049,.001);
assertEquals(res.getSecond(),119.98,.01);
}
@Test
public void testgetAlignmentTransform(){
//Test alignment with Transform base on GraphMol/MolAlign/testMolAlign.cpp#test1MolAlign()
String fname0 = new File(getRdBase(),
"Code/GraphMol/MolAlign/test_data/1oir.mol").getPath();
String fname1 = new File(getRdBase(),
"Code/GraphMol/MolAlign/test_data/1oir_conf.mol").getPath();
ROMol m0 = RWMol.MolFromMolFile(fname0);
ROMol m1 = RWMol.MolFromMolFile(fname1);
Transform3D trans = new Transform3D();
double res = m0.getAlignmentTransform(m1, trans);
assertEquals(res, 0.6578, 0.001);
m0.delete();
m1.delete();
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.AlignTests");
}
}
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