/** {@inheritDoc} */ @Override public IReaction getReaction(int number) { logger.debug("Getting reaction at: ", number); return super.getReaction(number); }
@Test public void testGetRelevantReaction_IReactionSet_IBond() { Iterator<IAtomContainer> atomContainers = ReactionSetManipulator.getAllAtomContainers(set).iterator(); while (atomContainers.hasNext()) { IAtomContainer container = atomContainers.next(); IBond aBond = container.getBond(0); Assert.assertEquals(set.getReaction(0), ReactionSetManipulator.getRelevantReaction(set, aBond)); } }
@Before public void setUp() throws Exception { String filename1 = "data/mdl/reaction-1.rxn"; InputStream ins1 = this.getClass().getClassLoader().getResourceAsStream(filename1); MDLRXNReader reader1 = new MDLRXNReader(ins1); ReactionSet set = (ReactionSet) reader1.read(new ReactionSet()); reaction = set.getReaction(0); reader1.close(); }
@Test public void testGetRelevantReaction_IReactionSet_IAtom() { Iterator<IAtomContainer> atomContainers = ReactionSetManipulator.getAllAtomContainers(set).iterator(); while (atomContainers.hasNext()) { IAtomContainer container = atomContainers.next(); IAtom anAtom = container.getAtom(0); Assert.assertEquals(set.getReaction(0), ReactionSetManipulator.getRelevantReaction(set, anAtom)); } }