Disconnection Rules are Complete for Chemical Reactions
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Abstract
We provide a category theoretical framework capturing two approaches to graph-based models of chemistry: formal reactions and disconnection rules. We model a translation from the latter to the former as a functor, which is faithful, and full up to isomorphism. This allows us to state, as our main result, that the disconnection rules are sound, complete and universal with respect to the reactions. Concretely, this means that every reaction can be decomposed into a sequence of disconnection rules in an essentially unique way. This provides a uniform way to store reaction data, and gives an algorithmic interface between (forward) reaction prediction and (backward) reaction search or retrosynthesis.Keywords
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This publication has 5 references indexed in Scilit:
- An Introduction to String Diagrams for Computer Scientists2025
- Recent advances in deep learning for retrosynthesisWIREs Computational Molecular Science, 2023
- Rewriting theory for the life sciences: A unifying theory of CTMC semanticsTheoretical Computer Science, 2021
- An intermediate level of abstraction for computational systems chemistryPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2017
- SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJournal of Chemical Information and Computer Sciences, 1988