@Test public void testRoundTrip11() throws StructureBuildingException { Fragment f = fm.buildSMILES("[NH4+].[Cl-].F.[He-2]"); List<Atom> atomList = f.getAtomList(); Collections.reverse(atomList); f.reorderAtomCollection(atomList); fm.makeHydrogensExplicit(); String smiles = SMILESWriter.generateSmiles(f); assertEquals("[He-2].F.[Cl-].[NH4+]", smiles); }
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);   }