This approach could be helpful in developing chemical safety information for specific processes in this future...
International chemical identifier for reactions (RInChI)
Guenter Grethe, Gerd Blanke, Hans Kraut and Jonathan M. GoodmanEmail author
Journal of Cheminformatics201810:22
https://doi.org/10.1186/s13321-018-0277-8å© The Author(s) 2018
Received: 5 January 2018Accepted: 24 April 2018Published: 9 May 2018
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. The RInChI provides a concise description of the key data in chemical processes, and facilitates the manipulation and analysis of reaction data.
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