News & Notices
IUPAC International Chemical Identifier
Version 1 of IUPAC's International Chemical Identifier (InChI) has
now been released; software, documentation, source code and licensing
conditions are available from the IUPAC website at www.iupac.org/inchi.
To allow trademark copyright and licensing issues to
be resolved, the name of the Identifier has been changed to International
Chemical Identifier (InChI) [formerly IUPAC-NIST Chemical Identifier
For InChI to fulfill its potential, software developers will need to
incorporate it into their products. It has already been included as
an integral component of Chemical Markup Language <www.xml-cml.org>,
and InChI files can be generated easily by using a freely available
structure-drawing program. Further developments will ensure that anyone
can easily obtain an InChI file at the desktop, or convert an InChI
file back into a displayed structure. Developers should note that arrangements
for establishing InChI as an Open Source project are being investigated.
Possible future applications include:
- ordering chemicals from suppliers
- finding compounds in the chemical/patent/general literature via
text-based search engines such as Google
- communication between databases
- merging data collections developed using different systems/protocols.
- maintaining a laboratory chemical inventory or any broad-based local
- passing the 'identity' of a substance to a colleague for use in
any of the above
project has been initiated with the following
- to promote the use of the Identifier throughout the chemical information
- 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.
We thank Nick Day (Unilever Centre for Molecular Informatics, Cambridge
University) for preparing a comprehensive "unofficial" InChI
FAQ, available at http://wwmm.ch.cam.ac.uk/inchifaq/.
<announcement published in Chem.
Jul/Aug 2005 issue>