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The IUPAC-NIST Chemical Identifier



Dear members:

The following message from Steve Stein is forwarded for your information:


-----Original Message-----
From: Steve Stein [mailto:steve.stein@nist.gov]
Sent: Friday, July 16, 2004 3:36 PM
To: Chemical Identifier List (INChI)
Subject: The IUPAC-NIST Chemical Identifier


To: Individuals Interested in the IUPAC Chemical Identifier.

A new test version of the IUPAC-NIST Chemical Identifier (INChI) is now
available. It replaces the previous test version issued last November. All
features planned for inclusion in the final release have now been
implemented and the final format for Identifier has been proposed (it is
simply a text string). Also, the Identifier called INChI (formerly IChI) to
acknowledge the development work at NIST. The test program accepts input in
the form of MOLFiles (or SDfiles) and CML files. An Application Program
Interface (API) for communicating with external programs is under
development (see later).

A single INChI is generated for a single input structure, which can contain
multiple components. Identifiers can be created for organic compounds with
Z/E and sp3 stereochemistry, tautomers, and isotopes as well as salts,
organometallic compounds and protonated forms of a compound.

Test programs (for Microsoft Windows), documentation and sample structure
files are available for download at:

http://chemdata.nist.gov/IChI/INChIv11b.zip

Application Program Interface (API) - For those interested in generating
INChI from their own programs and structure collections, we are developing
an API to be issued as a DLL (dynamic link library) and a directly linkable
library. If you are interested in this software, please let us know so that
we contact you when it is available. It would also be helpful to know of
the operating system and software system that you plan to use. INChI
algorithms are implemented in ANSI C.

We very much welcome comments concerning the INChI and will be glad to
assist you in its testing or implementation.

Steve Stein
Dmitrii Tchekhovskoi
Steve Heller
NIST

Alan McNaught
Royal Society of Chemistry



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