Publica
Hier finden Sie wissenschaftliche Publikationen aus den FraunhoferInstituten. Rule composition in graph transformation models of chemical reactions
 Match 80 (2018), No.3, pp.661704 ISSN: 03406253 
 Mathematics in Chemistry Meeting <2016, Leipzig> 

 English 
 Conference Paper, Journal Article, Electronic Publication 
 Fraunhofer IZI () 
Abstract
Graph transformation form a natural model for chemical reaction systems and provide a su cient level of detail to track individual atoms. Among alternative graph transformation formalisms the Double Pushout approach, which is firmly grounded in category theory, is particularly wellsuited as a model of chemistry. We explore here the formal foundations of defining composition of transformation rules using ideas from concurrency theory. In addition of a generic construction we consider several special cases that each have an intuitive chemical interpretation. We illustrate the usefulness of these specialised operations by automatically calculating coarsegrained transformation rules for complete chemical pathways, that preserve the traces of atoms through the pathways. This type of computation has direct practical relevance for the analysis and design of isotope labelling experiments.