The Graph Grammar Library - A Generic Framework for Chemical Graph Rewrite Systems

  • Martin Mann
  • Heinz Ekker
  • Christoph Flamm
Part of the Lecture Notes in Computer Science book series (LNCS, volume 7909)

Abstract

Graph rewrite systems are powerful tools to model and study complex problems in various fields of research [7]. 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 [8]. The Graph Grammar Library (GGL), presented in this contribution and more extensively in [4], 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 [7] 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.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Martin Mann
    • 1
  • Heinz Ekker
    • 2
  • Christoph Flamm
    • 2
  1. 1.Bioinformatics, Institut for Computer ScienceUniversity of FreiburgFreiburgGermany
  2. 2.Institute for Theoretical ChemistryUniversity of ViennaViennaAustria

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