@InProceedings{Mann_atomMapping_12,
  author = 	 {Martin Mann and Heinz Ekker and Peter F. Stadler and Christoph Flamm},
  title = 	 {Atom Mapping with Constraint Programming},
  booktitle =  {Proceedings of the Workshop on Constraint Based Methods for Bioinformatics (WCB 2012)},
  year = 	 {2012},
  pages = 	 {23-29},
  location =     {Budapest, HU},
  user = 	 {mmann},
  note =         {http://www.bioinf.uni-freiburg.de/Events/WCB12/proceedings.pdf},
  abstract= 	 {The mass  ow in a chemical reaction network is 
determined by the propagation of atoms from educt to product molecules 
within each of the constituent chemical reactions. The Atom Mapping Problem for a given chemical 
reaction is the computational task of determining the correspondences 
of the atoms between educt and product molecules. We propose here a 
Constraint Programming approach to identify atom mappings for 
"elementary" reactions. These feature a cyclic imaginary transition 
state (ITS) imposing an additional strong constraint on the bijection 
between educt and product atoms. The ongoing work presented here 
identifies only chemically feasible ITSs by integrating the cyclic 
structure of the chemical transformation into the search.}
}