Nomenclature and Structure Representation Division (VIII)
Title: IUPAC International Chemical Identifier (InChI): promotion
Chairman: Alan McNaught
R. Heller, Jaroslav
Kahovec, Igor Pletnev,
Stephen Stein, Dmitrii
Tchekhovskoi, and Andrey
Following the launch of InChI version 1.0:
- to promote its use throughout the chemical information community
- to extend its applicability to include polymeric structures
- to explore the need for other extensions, including the ability
to handle Markush structures, and to include information on other
attributes such as phases and excited states
InChI version 1.0 release
Version 1.0 of the Identifier expresses chemical structures in a standard
machine-readable format, in terms of atomic connectivity, tautomeric
state, isotopes, stereochemistry, and electronic charge. It deals with
neutral and ionic well-defined, covalently-bonded organic molecules,
and also with inorganic, organometallic and coordination compounds.
We propose to promote actively the use of the algorithm and its associated
implementations to developers of commercial chemical software, database
compilers and publishers of chemical information, in order to enable
sharing of molecular information throughout the worldwide community
of chemical scientists.
We propose also to extend the applicability of the Identifier to polymeric
structures, and to explore the need for and the practicality of an extension
to cover Markush structures.
In addition, we will evaluate the need for inclusion of information
on other attributes such as phases and excited states, and take steps
to include such information if appropriate.
Version 1 of IUPAC's International Chemical Identifier (InChI) has
been released in April 2005; software, documentation, source code and
licensing conditions are available from the IUPAC website at www.iupac.org/inchi
An InChI FAQ presented by Nick Day (Unilever Centre for Molecular
Informatics, Cambridge University) is available from http://wwmm.ch.cam.ac.uk/inchifaq/
May 2005 update
To enable development of InChI facilities and applications in an Open
Source context, a project to encompass this work has been registered
with SourceForge.net (see http://sourceforge.net/projects/inchi);
people wishing to participate should contact the project administrator
([email protected]) or the IUPAC
Secretariat ([email protected]).
To receive and discuss proposals for InChI enhancements, an internet
listserver has also been established; people wishing to participate
in these discussions should contact Alan McNaught ([email protected]).
June 2005 update
The project team met in Prague on June 3rd 2005 to consider extension
to polymeric structures > notes
of the meeting (pdf 15KB).
August 2006 update
InChI version 1 software version 1.01 has been released. See www.iupac.org/inchi.
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 99.7%)
- Several bug fixes that eliminate known InChI failures
- Several minor additional features
For more details see Whats_New.pdf included in the package.
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
Last update: 6 September 2006
1.0 release published in Chem. Int. July/Aug 2005>
<InChI 1.01 release published in Chem. Int.
Nov/Dec 2006 - see