@Test public void testDoubleBondSupport4() throws StructureBuildingException { Fragment f = fm.buildSMILES("ClC(C(=O)[O-])=CC(=CC(=O)[O-])Cl"); fm.makeHydrogensExplicit(); f.findBond(2, 6).setBondStereoElement(new Atom[]{f.getAtomByID(1), f.getAtomByID(2), f.getAtomByID(6), f.getAtomByID(7)}, BondStereoValue.TRANS); f.findBond(7, 8).setBondStereoElement(new Atom[]{f.getAtomByID(12), f.getAtomByID(7), f.getAtomByID(8), f.getAtomByID(9)}, BondStereoValue.TRANS); String smiles = SMILESWriter.generateSmiles(f); if (!smiles.equals("Cl\\C(\\C(=O)[O-])=C\\C(=C/C(=O)[O-])\\Cl") && !smiles.equals("Cl/C(/C(=O)[O-])=C/C(=C\\C(=O)[O-])/Cl")){ fail(smiles +" did not correspond to one of the expected SMILES strings"); } }
static String generateSmiles(Fragment structure) { return new SMILESWriter(structure, false).writeSmiles(); }
SMILESWriter { static String generateSmiles(Fragment structure) { return new SMILESWriter(structure, false).writeSmiles(); } }
SMILESWriter { static String generateSmiles(Fragment structure) { return new SMILESWriter(structure, false).writeSmiles(); } private  SMILESWriter(Fragment structure, boolean outputExtendedSmiles); }
SMILESWriter { static String generateSmiles(Fragment structure) { return new SMILESWriter(structure, false).writeSmiles(); } private  SMILESWriter(Fragment structure, boolean outputExtendedSmiles);  }
SMILESWriter { static String generateSmiles(Fragment structure) { return new SMILESWriter(structure, false).writeSmiles(); } private  SMILESWriter(Fragment structure, boolean outputExtendedSmiles);   }