InChI: open-source chemical structure representation algorithm

Reactions Working Group

Reactions Working Group

Working Group Chair:  Gerd Blanke

Working group:

Objective

To develop a standard machine-readable, indexable and searchable representation of chemical reactions based on the IUPAC International Chemical Identifier (InChI).

Progress

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/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.

Gerd Blanke


Principal Consultant and Managing Director, StructurePendium Technologies GmbH
InChI: IUPAC Subcommittee; InChI Team Member; Technical Director; Working Group Lead

Jonathan Goodman


Professor of Chemistry at University of Cambridge
InChI: IUPAC Subcommittee; Working Group Lead; Working Groups

Richard Hartshorn


Secretary General at International Union of Pure and Applied Chemistry
InChI: Board Member; Working Group Lead; Working Groups