private static void makeReferencesExplicitForReaction(IReaction reaction) { int selfCounter = 0; reaction.setProperty(prefix + ":self:" + selfCounter++, "reaction:reactionStep"); }
private static void makeReferencesExplicitForReaction(IReaction reaction) { int selfCounter = 0; reaction.setProperty(prefix + ":self:" + selfCounter++, "reaction:reactionStep"); }
public void applyChanges() { IReaction reaction = (IReaction)source; reaction.setID(idField.getText()); //TODO //reaction.setDirection(directionField.getSelectedIndex()); reaction.setProperty(SOLVENT, solventField.getText()); reaction.setProperty(TEMPERATURE, tempField.getText()); } }
rxn.setProperty(CDKConstants.TITLE, title.substring(pos));
currentReaction.setProperty(elementTitle, cData);
r.setProperty(fieldName, data);
currentReaction.setProperty(elementTitle, cData);
reaction.addProduct(productSet.getAtomContainer(i)); reaction.setProperty(CDKConstants.TITLE, title = productContainer.getProperty(CDKConstants.TITLE));
@Test public void testReactionProperty() throws Exception { StringWriter writer = new StringWriter(); IReaction reaction = DefaultChemObjectBuilder.getInstance().newInstance(IReaction.class); reaction.setID("r1"); reaction.setProperty("blabla", "blabla2"); CMLWriter cmlWriter = new CMLWriter(writer); cmlWriter.write(reaction); cmlWriter.close(); String cmlContent = writer.toString(); logger.debug("****************************** testReactionCustomization()"); logger.debug(cmlContent); logger.debug("******************************"); Assert.assertTrue(cmlContent.indexOf("<scalar dictRef=\"cdk:reactionProperty") != -1); }