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Chem Illustrator reaction index
SQLite index (reactions.db) behind the Reactions card of Chem Illustrator. For each molecule it holds the most common recorded reaction types that use it and make it, each with one real example.
Sources
- Chemical reactions from US patents (1976 to Sep 2016), Daniel Lowe, figshare, https://doi.org/10.6084/m9.figshare.5104873, CC0
- Chemical Reaction Database, Rik van der Lingen, Zenodo, https://doi.org/10.5281/zenodo.18109268, CC BY 4.0
- Rhea, the reaction knowledgebase, SIB Swiss Institute of Bioinformatics, https://www.rhea-db.org, CC BY 4.0
- Equations and preparation sentences in English Wikipedia compound articles, Wikipedia contributors, CC BY-SA 4.0
- Hazardous Substances Data Bank, Methods of Manufacturing, U.S. National Library of Medicine, via PubChem (U.S. government work)
CRD and Rhea reactions were atom-mapped with RXNMapper (Schwaller et al., Sci. Adv. 2021). The combined index is released under CC BY 4.0; please cite the sources above.
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