@Test public void roundTripExtendedCisTrans() throws CDKException { SmilesParser smipar = new SmilesParser(SilentChemObjectBuilder.getInstance()); IAtomContainer mol = smipar.parseSmiles("C/C=C=C=C/C"); assertThat(new SmilesGenerator(SmiFlavor.Stereo).create(mol), is("C/C=C=C=C/C")); for (IStereoElement se : mol.stereoElements()) { se.setConfigOrder(se.getConfigOrder() ^ 0x3); // flip } assertThat(new SmilesGenerator(SmiFlavor.Stereo).create(mol), is("C/C=C=C=C\\C")); }