What’s up InChI?

Inchi TrustThe CINF Division became an InChI Trust supporter last year. So this year we were invited to attend the annual general meeting, held on Sunday August 28 during the ACS National meeting in Denver. Leah Solla and I were able to attend. The proceedings were led by Jason Wilde (Publishing Director at Nature Publishing Group and Chairman of the InChI Trust) and Alan McNaught (Secretary, IUPAC Division VIII InChI Subcommittee and Company Secretary, InChI Trust). Trust members attending included Accelrys, ACD/Labs, Elsevier, FIZ CHEMIE Berlin, RSC, Springer, and Wiley. After taking care of several administrative votes, the committee provided updates on the various InChI activities underway:

InChI (v 1.04) is being released shortly under more liberal licensing terms, to alleviate concerns brought to the Trust by corporate participants. The InChI Source Code Documentation (v1.03) is also available today.

Member and Supporter Logos are now available for posting on member and supporter websites.

The InChI Validation program has been launched allowing users to certify their implementation of InChI. The programs test your installation against a broad set of structures (which are provided with the suite). Once the programs are run and the results sent back to the Trust, an “InChI certified” logo will be sent to the organization.

InChI Extensions: Under the guidance of IUPAC, several sub-teams are now working on expanding InChI to new areas of chemical representation:

Reaction InChI (RInChI): the reaction working group has completed their recommendations, and work is ready to begin.

Polymers/Mixtures: The polymers/mixtures working group also has submitted its recommendations, and work to incorporate the new representations should begin once version 1.4 is released.

Markush: This project is the most complex undertaken to date. The initial recommendations have been submitted, but financing of the work still needs to be sorted out.

Upcoming reports: IUPAC has two more working groups underway, focusing on organometallics and electronic states, whose reports are due over the next year.

Of particular relevance to CINF was our discussion on how to reach out to the chemistry community more effectively. We all agreed that this was an area in which to engage the members and supporters more extensively. For example, InChI training materials should be included in the XCITR repository, and InChI might also be a good candidate for a short course, perhaps co-sponsored by CINF, COMP and CHED. One initiative already underway: the Trust is contracting with Bill Armstrong at LSU to prepare some InChI training materials. And for San Diego Antony Williams and Alex Tropsha are organizing an InChI symposium.

By Carmen Nitsche, Immediate Past-Chair, CINF Division