The IUPAC International Chemical Identifier (InChI)….

The IUPAC International Chemical Identifier (InChI) and its influence on the domain of chemical information edited by Dr. Anthony Williams.

From the webpage:

The International Chemical Identifier (InChI) has had a dramatic impact on providing a means by which to deduplicate, validate and link together chemical compounds and related information across databases. Its influence has been especially valuable as the internet has exploded in terms of the amount of chemistry related information available online. This thematic issue aggregates a number of contributions demonstrating the value of InChI as an enabling technology in the world of cheminformatics and its continuing value for linking chemistry data.

If you are interested in chemistry/cheminformatics or in the development and use of identifers, this is an issue to not miss!

You will find:

InChIKey collision resistance: an experimental testing by Igor Pletnev, Andrey Erin, Alan McNaught, Kirill Blinov, Dmitrii Tchekhovskoi, Steve Heller.

Consistency of systematic chemical identifiers within and between small-molecule databases by Saber A Akhondi, Jan A Kors, Sorel Muresan.

InChI: a user’s perspective by Steven M Bachrach.

InChI: connecting and navigating chemistry by Antony J Williams.

I particularly enjoyed Steven Bachrach’s comment:

It is important to recognize that in no way does InChI replace or make outmoded any other chemical identifier. A company that has developed their own registry system or one that uses one of the many other identifiers, like a MOLfile [13], can continue to use their internal system. Adding the InChI to their system provides a means for connecting to external resources in a simple fashion, without exposing any of their own internal technologies.

Or to put it differently, InChl increased the value of existing chemical identifiers.

How’s that for a recipe for adoption?

One Response to “The IUPAC International Chemical Identifier (InChI)….”

  1. […] InChI identifiers are chemical identifiers based on the chemical structure of a substance. They are not designed to replace current identifiers but rather to act as lynchpins that enable the mapping of other names together against a known chemical structure. (The IUPAC International Chemical Identifier (InChI)) […]