InChI 1.04

doi:10.1515/ci.2012.34.1.18c

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InChI 1.04

Published/Copyright: January 1, 2012

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From the journal Chemistry International -- Newsmagazine for IUPAC Volume 34 Issue 1

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.

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Published Online: 2012-01-01

Published in Print: 2012-01

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https://doi.org/10.1515/ci.2012.34.1.18c