/** * {@inheritDoc} */ @Override public Iterable<IStereoElement> stereoElements() { logger.debug("Getting stereo elements."); return super.stereoElements(); }
for (IStereoElement se : stereoElements()) { if (se.contains(oldAtom)) { if (oldStereo == null) {
for (IStereoElement se : stereoElements()) { if (se.contains(oldAtom)) { if (oldStereo == null) {
@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")); } }