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 The IUPAC International Chemical Identifier

InChI 1.01 Software Release

The IUPAC International Chemical Identifier, InChI version 1,was released in August 2006. The whole package, available at
<www.iupac.org/inchi>, includes:

  • InChI version 1 software version 1.01 documentation, and Windows and Linux (i386) executable programs
  • InChI version 1.01 source code and Application Program Interface (API)
  • InChI validation protocol
  • What ’s new in InChI software version 1.01

This release includes the following new features:

  • InChI validation protocol to establish whether software that includes the InChI algorithm produces valid InChI
  • InChI reversal: InChI to structure conversion (connection table, bond orders, charges, stereochemical parities; the resultant structures have no coordinates; success rate on average is 99.7 percent)
  • Several bug fixes that eliminate known InChI failures
  • Several minor additional features

For more detail, see the Whats_New.pdf included
in the package. [> review the Conditions of Use]

Q: Why is the InChI version in this package 1, not 1.01?
A: The version of the chemical identifier (as a string of characters derived from a chemical structure) is the same, only the software and
documentation were updated. Therefore, the InChI version is still version 1.

We express our gratitude to those who discovered and helped fix various problems with the software and validation protocol.

Steve Heller
Alan McNaught
Steve Stein
Dmitrii Tchekhovskoi
30 August 2006

<announcement published in Chem. Int. Nov 2006 - see issue index>

> link to project: www.iupac.org/projects/2004/2004-039-1-800.html

> for a review of what is InChI and what it can be used for, see 'Tools of the Trade' published in Chem Int Nov '06


Page last modified 8 November 2006.
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