GW CyberCorps Program

GW CyberCorps Program

InChI The Worldwide Chemical Structure Standard
Stephen Heller

NIST

[email protected]

Objectives:
Develop a computer algorithm to produce unique label Chemical Identifier (InChI )
Create Open Source, non-propriety Identifier
Used in printed and electronic source
Enable easier linking to diverse data and information compilations
Not a replacement for any existing internal structure representations

Issues and Problems
Chemicals
- Equilibrated Mixtures
- Tautomerization, Protonation
- Imprecise connectivity
- Organomatallics, Boranes, and others
Chemists
- Differing conventions
- Depends on discipline, education,
convenience
- Dont know what they dont know
Lack of support and cooperation
-IUPAC Executive Director,
-a few publishers, and
-commercial (mostly pharma) companies
.

http://www.inchi-trust.org
Acknowledgements
(Primarily members of the InChI subcommittee and associated InChI working groups)
Steve Bachrach, Colin Batchelor, John Barnard ,Evan Bolton, Steve Boyer, Steve Bryant, Szabolcs Csepregi, Rene Deplanque, Gary Mallard, Nicko Goncharoff, Jonathan Goodman, Guenter Grethe, Richard Hartshorn, Jaroslav Kahovec , Richard Kidd, Hans Kraut, Alexander Lawson, Peter Linstrom, Bill Milne, Gerry Moss, Peter Murray-Rust, Heike Nau, Marc Nicklaus, Carmen Nitsche, Matthias Nolte , Igor Pletnev, Josep Prous,
Peter Murray-Rust, Hinnerk Rey, Ulrich Roessler, Roger Schenck , Martin Schmidt, Steve Stein, Peter Shepherd, Markus Sitzmann ,Chris Steinbeck, Keith Taylor, Dmitrii Tchekhovskoi, Bill Town, Wendy Warr, Jason Wilde, Tony Williams, Andrey Yerin.
Special Acknowledgement: Ted Becker& Alan McNaught for their vision and leadership of the future of IUPAC nomenclature.

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