@Override public IChemObject newTestObject() { return new AtomContainerSet(); } });
@BeforeClass public static void setUp() { setTestObjectBuilder(new ITestObjectBuilder() { @Override public IChemObject newTestObject() { return new AtomContainerSet(); } }); }
@Test public void testAtomContainerSet() { IAtomContainerSet som = new AtomContainerSet(); Assert.assertNotNull(som); Assert.assertEquals(0, som.getAtomContainerCount()); }
@Test public void testMoleculeSetID() throws Exception { StringWriter writer = new StringWriter(); IAtomContainerSet moleculeSet = new AtomContainerSet(); moleculeSet.setID("ms0"); CMLWriter cmlWriter = new CMLWriter(writer); cmlWriter.write(moleculeSet); cmlWriter.close(); String cmlContent = writer.toString(); logger.debug("****************************** testReactionCustomization()"); logger.debug(cmlContent); logger.debug("******************************"); Assert.assertTrue(cmlContent.indexOf("<moleculeList convention=\"cdk:moleculeSet\" id=\"ms0") != -1); }
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename); SMILESReader reader = new SMILESReader(ins); IAtomContainerSet som = reader.read(new AtomContainerSet()); Assert.assertEquals("We must have read 99 structures", 99, som.getAtomContainerCount()); CrossoverMachine cm = new CrossoverMachine();