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The IUPAC International Chemical Identifier
(InChITM)
The IUPAC International Chemical Identifier (InChITM)
is a non-proprietary identifier for chemical substances that can be
used in printed and electronic data sources thus enabling easier linking
of diverse data compilations.* It was developed
under IUPAC Project
2000-025-1-800 during the period 2000-2004. Details of the project
and the history of its progress are available from the project
web site.
> A list of software
developers, database
providers, and journal
publishers incorporating InChI in their products is
available here.
The InChITM program is free software
developed under the auspices of the International Union of Pure
and Applied Chemistry (IUPAC); you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published
by the Free Software Foundation: <http://www.opensource.org/licenses/lgpl-license.php>
The source code and associated software and documentation can be
downloaded from HERE.
> InChI
1.01 Software Release, August 2006
> InChI 1.02beta Software
Release, September 2007
> InChI Software Version 1.02 – final, implemented for Standard InChI/InChIKey, January 2009
IUPAC continues to maintain oversight of InChI development;
only systems compliant with the validation protocol (first issued
with software release 1.01) are authorised to use the InChI designation.
IUPAC welcomes proposals for enhancements. To enable and encourage
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),
and people wishing to participate should register via the SourceForge
web page <https://lists.sourceforge.net/lists/listinfo/inchi-discuss>.
> News articles on the Identifier are listed here
> Journal articles that use InChI are listed here
The following websites provide the facility to generate
InChIs:
-
www.chemspider.com/inchi.asmx
Services provide methods to manipulate InChI Strings and InChIKeys,
including conversion to and from the MOLfile format, checking validity
of the InChI identifiers, searching ChemSpider using InChI inputs
etc.
-
- pubchem.ncbi.nlm.nih.gov/edit/
PubChem Server Side Structure Editor v1.8 includes a facility for
generating InChIs as you draw the structure.
For a video about InChI, see Stephen Heller
and Stephen Stein at Google Tech Talks on 2 Nov 2006 (1
hr 7 min 18 sec; Flash 7 or higher to watch this video)
http://video.google.com/videoplay?docid=-6653695245776470969&q=heller+chemical
For presentation slides only, see here.
Abstract : The central token of information in Chemistry is
a chemical substance, an entity that can often be represented as a
well-defined chemical structure. With InChI we have a means of representing
this entity as a unique string of characters, which is otherwise represented
by various of 2-D and 3-D chemical drawings, 'connection tables' and
synonyms. InChI therefore represents a discrete physical entity, to
which is associated as array of chemical properties and data...
Also of interest, see Google Tech Talks of 13 Sept 2006
by Peter Murray-Rust, titled 'The Semantic Chemical Web: GoogleInChI
and other Mashups' (54 min 48 sec)
http://video.google.com/videoplay?docid=5871900250712259806
* Stephen E. Stein, Stephen R. Heller,
and Dmitrii Tchekhovskoi, An
Open Standard for Chemical Structure Representation: The IUPAC Chemical
Identifier, in Proceedings of the 2003 International Chemical
Information Conference (Nimes), Infonortics, pp. 131-143.
>
Promotion and extension
project 2004-039-1-800
Page last modified 21 July 2009.
Copyright ©1997- 2009 International Union of Pure and Applied Chemistry.
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