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cs.LO2024
Disconnection Rules are Complete for Chemical Reactions
Ella Gale, Leo Lobski, Fabio Zanasi
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 l…
cs.LO2023
A Categorical Model for Retrosynthetic Reaction Analysis
Ella Gale, Leo Lobski, Fabio Zanasi
We introduce a mathematical framework for retrosynthetic analysis, an important research method in synthetic chemistry. Our approach represents molecules and their interaction usin…