International chemical identifier for reactions (RInChI)

International chemical identifier for reactions (RInChI) by Guenter Grethe, Jonathan M Goodman and Chad HG Allen. (Journal of Cheminformatics 2013, 5:45 doi:10.1186/1758-2946-5-45)

Abstract:

The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully selecting the information that is included and by ordering the data carefully, different scientists studying the same reaction should produce the same RInChI. If differences arise, these are most likely the minor layers of the InChI, and so may be readily handled. RInChI provides a concise description of the key data in a chemical reaction, and will help enable the rapid searching and analysis of reaction databases.

The line from the abstract:

By carefully selecting the information that is included and by ordering the data carefully, different scientists studying the same reaction should produce the same RInChI.

sounds good in theory but doubtful in practice.

Although, the authors did test a set of reactions from three different publishers, some 2900 RInChIs and they were able to quickly eliminate duplicates, etc.

A project to watch as larger data sets are tested with the goal of encoding the same reactions the same way.

The RInChI Project

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