protected File saveAsInChI(IChemObject object, File outFile) throws Exception { logger.info("Saving the contents in an InChI textfile..."); String fileName = outFile.toString(); if (!fileName.endsWith(".txt")) { fileName += ".txt"; outFile = new File(fileName); } BufferedWriter out = new BufferedWriter(new FileWriter(outFile)); String eol=System.getProperty("line.separator"); if (object instanceof IChemModel) { IAtomContainerSet mSet = ((IChemModel) object).getMoleculeSet(); for (IAtomContainer atc : mSet.atomContainers()) { InChI inchi = InChITool.generateInchi(atc); out.write(inchi.getInChI()+eol); out.write(inchi.getAuxInfo()+eol); out.write(inchi.getKey()+eol); } } else if (object instanceof IAtomContainer) { IAtomContainer atc = (IAtomContainer) object; InChI inchi = InChITool.generateInchi(atc); out.write(inchi.getInChI()+eol); out.write(inchi.getAuxInfo()+eol); out.write(inchi.getKey()+eol); } out.close(); return outFile; }
InChI inchi = InChITool.generateInchi(container); dialogText.append(inchi.getInChI() + eol); dialogText.append(inchi.getAuxInfo()+ eol);