Chemistry International Blank Image
Chemistry International Text Image Link to Chemistry International Blank Image Chemistry International Blank Image Chemistry International Blank Image
Chemistry International Blank Image
Chemistry International Blank Image
Chemistry International Text Image Link to Current Issue
Chemistry International Text Image Link to Past Issues
Chemistry International Text Image Link to Officer's Columns
Chemistry International Text Image Link to Features
Chemistry International Blank Image
Chemistry International Text Image Link to Up for Discussion
Chemistry International Text Image Link to IUPAC Wire
Chemistry International Text Image Link to Project Place
Chemistry International Text Image Link to imPACt
Chemistry International Text Image Link to Bookworm
Chemistry International Text Image Link to Internet Connections
Chemistry International Text Image Link to Conference Call
Chemistry International Text Image Link to Where 2B and Y
Chemistry International Text Image Link to Symposia
Chemistry International Text Image Link to CI Indexes
Chemistry International Text Image Link to CI Editor
Chemistry International Text Image Link to Search Function
Chemistry International Text Image Link to Information

 

Chemistry International Text Image Link to Previous Issue Chemistry International Text Image Link to Previous Page Chemistry International Text Image Link to This TOC Chemistry International Text Image Link to Next Page Chemistry International Text Image Link to Next Issue

Vol. 34 No. 1
January-February 2012

IUPAC Wire | News and information on IUPAC, its fellows, and members organizations
See also www.iupac.org/indexes/News

InChI 1.04
In September 2011, version 1.04 for Standard and Non-Standard InChI/InChIKey was released, which now supports the chemical elements up to 112, copernicium. The inchi-1 executable (both Windows and Linux versions) now allows the processing of multiple input files in a single run (common file name wildcards are recognized). In addition, version 1.04 also fixes a number of minor bugs.

InChI in San Diego
Plan to participate in the next INCHI Symposium to be held during the Spring 2012 ACS in San Diego, 25–29 March 2012. A whole day program, including a FLASH session, is being organized by Antony Williams and Alex Tropsha.

The 2011 annual InChI meeting was held 28 August during the ACS National meeting in Denver. 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, 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 under more liberal licensing terms to alleviate concerns brought to the Trust by corporate participants.
  • 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 the 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 is 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 its 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 1.04 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.

Update provided by Carmen Nitsche.

Reprinted in part from bulletin.acscinf.org/node/263.

www.inchi-trust.org

 


Page last modified 5 January 2012.
Copyright © 2003-2012 International Union of Pure and Applied Chemistry.
Questions regarding the website, please contact edit.ci@iupac.org
Link to CI Home Page Link to IUPAC E-News Link to IUPAC Home Page