add chem transforms test

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");
+	}
+
+}