Chemical Graphs, Chemical Reaction Graphs, and Chemical Graph Transformation

Authors:
Francesc Rosselló;Gabriel Valiente
Affiliations:
Department of Mathematics and Computer Science, Research Institute of Health Science (IUNICS), University of the Balearic Islands, E-07122 Palma de Mallorca;Department of Software, Technical University of Catalonia, E-08034 Barcelona
Venue:
Electronic Notes in Theoretical Computer Science (ENTCS)
Year:
2005

Citing 3
Cited 3

SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules

Journal of Chemical Information & Computer Sciences
Smiles. 3. Depict. Graphical depiction of chemical structures

Journal of Chemical Information & Computer Sciences
Algebraic approaches to graph transformation. Part I: basic concepts and double pushout approach

Handbook of graph grammars and computing by graph transformation

Optimal Artificial Chemistries and Metabolic Pathways

ENC '05 Proceedings of the Sixth Mexican International Conference on Computer Science
Reconstructing metabolic pathways by bidirectional chemical search

CMSB'07 Proceedings of the 2007 international conference on Computational methods in systems biology
Graph transformation in molecular biology

Formal Methods in Software and Systems Modeling

Quantified Score

Hi-index	0.00

Visualization

Abstract

Chemical reactions are described by edge relabeling graph transformation rules, in which a substrate chemical graph is transformed into a product chemical graph by breaking existing bonds and creating new bonds between atoms. These edge relabeling graph transformation rules are themselves chemical graphs, where the order of a bond before the chemical reaction is distinguished from the order of the bond after the chemical reaction. The approach is illustrated by an implementation on top of the PerlMol collection of Perl modules for computational chemistry.