diff --git a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemTransformsTests.java b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemTransformsTests.java new file mode 100644 index 000000000..42b53065b --- /dev/null +++ b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemTransformsTests.java @@ -0,0 +1,77 @@ +/* + * $Id$ + * + * 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"); + } + +}