Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M.
J Cheminform 10 22 (2018).
InChI Extension Published: (Sep/2018)
DOI: 10.1186/s13321-018-0277-8
Abstract:
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.
