Reactions Working Group
Working Group Chair: Gerd Blanke
Working group: Gerd Blanke, Günter Grethe, Gudrun Gygli, Hans Kraut, István Öri, Jan Holst Jensen, Jonathan Goodman, Nicki Davis
To develop a standard machine-readable, indexable and searchable representation of chemical reactions based on the IUPAC International Chemical Identifier (InChI).
Nov 2021 update – The group is now working on v2 to extend the machine-readable, indexable and searchable representation of chemical reactions already built into InChI. InChI Reactions already has implemented
a) Atom mapping for reactions;
b) Stereochemistry representation;
c) Representation of failing reactions +
Currently under discussion are:
• Handling of reaction conditions (ProcAuxInfo)
• New format has been developed based on JSON to make the procauxinfo easier to handle within data workflows e.g., in the context of machine learning.
• First draft is undergoing discussion with academic and industry members working on reaction optimization, predictions, and automation.
An overview of the approach and original prototype of RInChI from 2011 is published (Grethe, Goodman and Allen, Journal of Cheminformatics 2013, 5, 45. DOI: 10.1186/1758-2946-5-45).
The RInChI-V1.00 release was announced in Chem Int Apr 2017, p. 20; https://doi.org/10.1515/ci-2017-0212. RInChI-V1.00 is now available for download (https://www.inchi-trust.org/wp/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.