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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 org.junit.*;
public class ChemTransformsTests extends GraphMolTest {
private ROMol m;
@Before public void setUp() {
}
@Test
public void test1BRICS() {
ROMol mol = RWMol.MolFromSmiles("c1ccccc1OC");
ROMol nmol=RDKFuncs.fragmentOnBRICSBonds(mol);
assertEquals( 8,mol.getNumAtoms());
assertEquals( 10,nmol.getNumAtoms());
assertEquals("[3*]OC.[16*]c1ccccc1",nmol.MolToSmiles(true));
}
@Test
public void test2BRICS() {
ROMol mol = RWMol.MolFromSmiles("OC(C)=CC");
ROMol nmol=RDKFuncs.fragmentOnBRICSBonds(mol);
assertEquals( 5,mol.getNumAtoms());
assertEquals( 7,nmol.getNumAtoms());
assertEquals("[7*]=CC.[7*]=C(C)O",nmol.MolToSmiles(true));
}
@Test
public void test3BRICS() {
ROMol mol = RWMol.MolFromSmiles("CCCOCCC(=O)c1ccccc1");
ROMol nmol=RDKFuncs.fragmentOnBRICSBonds(mol);
assertEquals( 14,mol.getNumAtoms());
assertEquals( 20,nmol.getNumAtoms());
assertEquals("[3*]O[3*].[4*]CCC.[4*]CCC([6*])=O.[16*]c1ccccc1",nmol.MolToSmiles(true));
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.ChemTransformsTests");
}
}
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