@@ -0,0 +1,2954 @@
+/* %0A * $Id$%0A *%0A *  Copyright (c) 2013, Novartis Institutes for BioMedical Research Inc.%0A *  All rights reserved.%0A * %0A * Redistribution and use in source and binary forms, with or without%0A * modification, are permitted provided that the following conditions are%0A * met: %0A *%0A *     * Redistributions of source code must retain the above copyright %0A *       notice, this list of conditions and the following disclaimer.%0A *     * Redistributions in binary form must reproduce the above%0A *       copyright notice, this list of conditions and the following %0A *       disclaimer in the documentation and/or other materials provided %0A *       with the distribution.%0A *     * Neither the name of Novartis Institutes for BioMedical Research Inc. %0A *       nor the names of its contributors may be used to endorse or promote %0A *       products derived from this software without specific prior written permission.%0A *%0A * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS%0A * %22AS IS%22 AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT%0A * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR%0A * A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT%0A * OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,%0A * SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT%0A * LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,%0A * DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY%0A * THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT%0A * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE%0A * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.%0A */%0Apackage org.RDKit;%0A%0Aimport static org.junit.Assert.*;%0A%0Aimport org.junit.*;%0A%0Apublic class ChemTransformsTests extends GraphMolTest %7B%0A%09private ROMol m;%0A%0A%09@Before public void setUp() %7B%0A%09%7D%0A%0A%09@Test %0A%09public void test1BRICS() %7B%0A%09%09ROMol mol = RWMol.MolFromSmiles(%22c1ccccc1OC%22);%0A                ROMol nmol=RDKFuncs.fragmentOnBRICSBonds(mol);%0A%09%09assertEquals( 8,mol.getNumAtoms());%0A%09%09assertEquals( 10,nmol.getNumAtoms());%0A                assertEquals(%22%5B3*%5DOC.%5B16*%5Dc1ccccc1%22,nmol.MolToSmiles(true));%0A%0A%09%7D%0A%09@Test %0A%09public void test2BRICS() %7B%0A%09%09ROMol mol = RWMol.MolFromSmiles(%22OC(C)=CC%22);%0A                ROMol nmol=RDKFuncs.fragmentOnBRICSBonds(mol);%0A%09%09assertEquals( 5,mol.getNumAtoms());%0A%09%09assertEquals( 7,nmol.getNumAtoms());%0A                assertEquals(%22%5B7*%5D=CC.%5B7*%5D=C(C)O%22,nmol.MolToSmiles(true));%0A%0A%09%7D%0A%09@Test %0A%09public void test3BRICS() %7B%0A%09%09ROMol mol = RWMol.MolFromSmiles(%22CCCOCCC(=O)c1ccccc1%22);%0A                ROMol nmol=RDKFuncs.fragmentOnBRICSBonds(mol);%0A%09%09assertEquals( 14,mol.getNumAtoms());%0A%09%09assertEquals( 20,nmol.getNumAtoms());%0A                assertEquals(%22%5B3*%5DO%5B3*%5D.%5B4*%5DCCC.%5B4*%5DCCC(%5B6*%5D)=O.%5B16*%5Dc1ccccc1%22,nmol.MolToSmiles(true));%0A%0A%09%7D%0A%0A%09public static void main(String args%5B%5D) %7B%0A%09%09org.junit.runner.JUnitCore.main(%22org.RDKit.ChemTransformsTests%22);%0A%09%7D%0A%0A%7D%0A

add chem transforms test