@InProceedings{Mann_GGL_13,
  author = 	 {Martin Mann and Heinz Ekker and Christoph Flamm},
  title = 	 {The Graph Grammar Library - a generic framework for chemical graph rewrite systems},
  isbn={978-3-642-38882-8},
  booktitle={Theory and Practice of Model Transformations, Proc. of ICMT 2013},
  volume={7909},
  series={LNCS},
  publisher={Springer},
  editor={Duddy, Keith and Kappel, Gerti},
  doi={10.1007/978-3-642-38883-5_5},
  year = 	 {2013},
  pages = 	 {52-53},
  note = {Extended abstract and poster at ICMT, full article at arXiv.},
  arxiv = {1304.1356},
  location =     {Budapest, HU},
  user = 	 {mmann},
  abstract= 	 {Graph rewrite systems are powerful tools to model and study
complex problems in various fields of research. Their successful application
to chemical reaction modelling on a molecular level was shown but
no appropriate and simple system is available at the moment.
The presented Graph Grammar Library (GGL) implements a generic
Double Push Out approach for general graph rewrite systems. The framework
focuses on a high level of modularity as well as high performance,
using state-of-the-art algorithms and data structures, and comes with extensive
documentation. The large GGL chemistry module enables extensive
and detailed studies of chemical systems. It well meets the requirements
and abilities envisioned by Yadav et al. (2004) for such chemical
rewrite systems. Here, molecules are represented as undirected labeled
graphs while chemical reactions are described by according graph grammar
rules. Beside the graph transformation, the GGL offers advanced
cheminformatics algorithms for instance to estimate energies ofmolecules
or aromaticity perception. These features are illustrated using a set of
reactions from polyketide chemistry a huge class of natural compounds
of medical relevance.
The graph grammar based simulation of chemical reactions offered by
the GGL is a powerful tool for extensive cheminformatics studies on a
molecular level. The GGL already provides rewrite rules for all enzymes
listed in the KEGG LIGAND database is freely available at
http://www.tbi.univie.ac.at/software/GGL/.}
}