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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
InChI version 1 software version 1.01 documentation,
and Windows and Linux (i386) executable programs
InChI version 1.01 source code and Application Program
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
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
documentation were updated. Therefore, the InChI version is still
We express our gratitude to those who discovered and helped fix various
problems with the software and validation protocol.
30 August 2006
<announcement published in Chem.
Int. Nov 2006 - see issue
> 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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