@InProceedings{Mann_kekule_13,
  author = 	 {Martin Mann and Bernhard Thiel},
  title = 	 {Kekule structure enumeration yields unique {SMILES}},
  booktitle =  {Proceedings of the Workshop on Constraint Based Methods for Bioinformatics (WCB 2013)},
  year = 	 {2013},
  pages = 	 {1-9},
  location =     {Uppsala, S},
  user = 	 {mmann},
  abstract= 	 {A standard representation of molecules is based on graphs where atoms
correspond to vertices and covalent bonds are represented by a number of edges
according to the bond order. This depiction reaches its limitations for aromatic
molecules where the aromatic ring can be encoded by different bond order
layouts, i.e. Kekule structures, since electrons are shared within the ring rather
than fixed to a specific bond. Thus, several Kekule structures are possible for
aromatic molecules. Here, we propose a new constraint programming based approach
to enumerate all Kekule structures for a given molecule. Furthermore, the
ambiguity information derived is used to enable a unique Kekule-based SMILES encoding of
the molecule independent of any aromaticity detection algorithm. This is of
importance, since there is no generally accepted aromaticity definition
available that covers all cases.}
}