@Test public void roundtripAtomParityImplModified() throws Exception { StringWriter sw = new StringWriter(); try (MDLV2000Reader mdlr = new MDLV2000Reader(getClass().getResourceAsStream("/data/mdl/tetrahedral-parity-withImplH.mol")); MDLV2000Writer mdlw = new MDLV2000Writer(sw)) { AtomContainer mol = mdlr.read(new AtomContainer()); ITetrahedralChirality tc = (ITetrahedralChirality) mol.stereoElements().iterator().next(); tc.setStereo(tc.getStereo().invert()); mdlw.write(mol); String output = sw.toString(); assertThat(output, containsString(" 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n")); } }