@Test public void chooseFormatToWrite2() throws Exception { StringWriter writer = new StringWriter(); SDFWriter sdfWriter = new SDFWriter(writer); sdfWriter.setAlwaysV3000(true); IAtomContainer molecule = new AtomContainer(); molecule.addAtom(new Atom("CH4")); sdfWriter.write(molecule); molecule = new AtomContainer(); for (int i = 0; i < 1000; i++) molecule.addAtom(new Atom("CH4")); sdfWriter.write(molecule); molecule = new AtomContainer(); molecule.addAtom(new Atom("CH4")); sdfWriter.write(molecule); sdfWriter.close(); String result = writer.toString(); assertThat(result, Matchers.not(Matchers.containsString("V2000"))); assertThat(result, Matchers.containsString("V3000")); }