The Graph Grammar Library - A Generic Framework for Chemical Graph Rewrite Systems
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 [1,2,6] but no appropriate and simple system is available at the moment . The Graph Grammar Library (GGL), presented in this contribution and more extensively in , fills this gap and provides feature-rich functionality especially for chemical transformation.
The GGL implements a simple generic Double Push Out approach for general graph rewrite systems  on labeled undirected graphs. The object oriented C++ 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 end user and API documentation. Central modules (e.g. graph matching, match handling, graph storage) are combined via simple interfaces, which enables an easy combining to tackle the problem at hand.
KeywordsVinyl Ether Graph Transformation Graph Grammar Methyl Vinyl Chemical Graph
- 3.Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M.: KEGG for integration and interpretation of large-scale molecular data sets. Nuc. Acids Res. (2011)Google Scholar
- 4.Mann, M., Ekker, H., Flamm, C.: The graph grammar library - a generic framework for chemical graph rewrite systems. arXiv (2013), http://arxiv.org/abs/1304.1356
- 5.O’Boyle, N.M., Banck, M., James, C.A., Morley, C., Vandermeersch, T., Hutchison, G.R.: Open Babel: An open chemical toolbox. J. Cheminf. 3(1), 33+ (2011)Google Scholar
- 7.Rozenberg, G. (ed.): Handbook of Graph Grammars and Computing by Graph Transformation: Volume I. Foundations. World Scientific Publishing Co., Inc. (1997)Google Scholar