Reaction rebalancing: a novel approach to curating reaction databases

Purpose Reaction databases are a key resource for a wide variety of applications in computational chemistry and biochemistry, including Computer-aided Synthesis Planning (CASP) and the large-scale analysis of metabolic networks. The full potential of these resources can only be realized if datasets...

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Bibliographic Details
Published in:	Journal of cheminformatics Vol. 16; no. 1; pp. 82 - 18
Main Authors:	Phan, Tieu-Long, Weinbauer, Klaus, Gärtner, Thomas, Merkle, Daniel, Andersen, Jakob L., Fagerberg, Rolf, Stadler, Peter F.
Format:	Journal Article
Language:	English
Published:	Cham Springer International Publishing 19.07.2024 BioMed Central Ltd Springer Nature B.V BMC
Subjects:	Accuracy Analysis Carbon Carbon compounds Chemical compounds Chemical properties Chemical reactions Chemical synthesis Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computational chemistry Computer applications Computer Applications in Chemistry Data curation Documentation and Information in Chemistry Graph theory Improving Reproducibility and Reusability in the Journal of Cheminformatics Machine learning Maximum-common-subgraph Metabolic networks Methodology Methods Neural networks Reaction databases Rules SynRBL Theoretical and Computational Chemistry Unbalanced reactions United States Data curation SynRBL Maximum-common-subgraph Reaction databases Unbalanced reactions Rules
ISSN:	1758-2946, 1758-2946
Online Access:	Get full text
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