The Reaction-InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The first official release (RInChI-V1.00), funded by the InChI Trust is now available for download (http://www.inchi-trust.org/downloads/). This release defines the format and generates hashed representations (RInChIKeys) suitable for database and web operations. This talk will introduce the various RInChI representations and reports results of our work with reaction databases indexed by RInChI to demonstrate how RInChI may facilitate the manipulation and analysis of reaction data and will provide information how the RInChI will be further developed. Further data may be added as auxiliary information to describe reaction or process conditions which would be useful for the further statistical analysis of reactions.

International chemical identifier for reactions (RInChI): The key to managing reaction databases effectively

256th National Meeting (2018)

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