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/*
*
* Copyright (c) 2014, 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 org.junit.*;
public class FMCSTests extends GraphMolTest {
private ROMol m;
@Before public void setUp() {
}
@Test
public void test1Basics() {
ROMol_Vect mols = new ROMol_Vect();
mols.add(RWMol.MolFromSmiles("c1ccccc1OC"));
mols.add(RWMol.MolFromSmiles("c1ccccc1C"));
mols.add(RWMol.MolFromSmiles("c1c(C)cccc1OC"));
MCSResult mcs=RDKFuncs.findMCS(mols);
assertEquals(6,mcs.getNumAtoms());
assertEquals(6,mcs.getNumBonds());
assertEquals("[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1",mcs.getSmartsString());
assertEquals(false,mcs.getCanceled());
}
@Test
public void test2Basics() {
ROMol_Vect mols = new ROMol_Vect();
mols.add(RWMol.MolFromSmiles("c1ccccc1OC"));
mols.add(RWMol.MolFromSmiles("c1ccccc1C"));
mols.add(RWMol.MolFromSmiles("c1c(C)cccc1OC"));
mols.add(RWMol.MolFromSmiles("C1CCCCC1C"));
MCSResult mcs=RDKFuncs.findMCS(mols,true,1,60,false,false,false,false,false,
AtomComparator.AtomCompareElements,
BondComparator.BondCompareAny);
assertEquals(6,mcs.getNumAtoms());
assertEquals(6,mcs.getNumBonds());
assertEquals("[#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1",mcs.getSmartsString());
assertEquals(false,mcs.getCanceled());
}
@Test
public void test3Chirality() {
ROMol_Vect mols = new ROMol_Vect();
mols.add(RWMol.MolFromSmiles("C[C@H](F)CCl"));
mols.add(RWMol.MolFromSmiles("C[C@H](F)C"));
MCSResult mcs=RDKFuncs.findMCS_P(mols,"{\"MatchChiralTag\":true}");
assertEquals(4,mcs.getNumAtoms());
assertEquals(3,mcs.getNumBonds());
//assertEquals("[#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1",mcs.getSmartsString());
assertEquals(false,mcs.getCanceled());
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.FMCSTests");
}
}
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