Computing double-pushout graph transformation rules and atom-to-atom maps from KEGG RCLASS data
The laveau software makes it possible to extract local atom-to-atom maps from the RCLASSes of the KEGG database, covering a large set of enzyme-catalyzed reactions. The results are made available in the form of DPO rules for use in atom-level models of metabolic networks, filling a crucial gap in the available data.
Authors
- Jakob L. Andersen (ORCID: https://orcid.org/0000-0002-4165-3732)
- Nora Beier
- Thomas Gatter (ORCID: https://orcid.org/0000-0001-5567-3016)
- Peter F. Stadler
Institutions
- University of Vienna (AT)
- Santa Fe Institute (US)
- University of Southern Denmark (DK)
- Copenhagen Business School (DK)
- Universidad Nacional de Colombia (CO)
- Telstra (Australia) (AU)
- Max Planck Institute for Mathematics in the Sciences (DE)
- Max Planck Institute for Mathematics (DE)
- Leipzig University (DE)
Publication Details
- Journal
- Algorithms for Molecular Biology
- Published
- 2026-01-29
- DOI
- https://doi.org/10.1186/s13015-025-00294-6
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00