May I take the liberty of reminding you about the August 2007 issue of
my report Chemical Information and Computation, based on the Spring 2007
ACS meeting: 141 pages including accurate transcripts of 30
presentations (complete with color figures and literature references),
news from almost 80 companies, and shortened press releases for the
first six months of 2007. The full contents list is on the Web at
http://www.warr.com/morepubs.html.
Wendy
Dr. Wendy A. Warr
Wendy Warr & Associates
6 Berwick Court, Holmes Chapel
Cheshire, CW4 7HZ, England
Tel./fax +44 (0)1477 533837
wendy(a)warr.com http://www.warr.com
This message from Alan McNaught mcnaught(a)ntlworld.com may be of interest
to subscribers:
A new beta-release of the InChI software is now available from the IUPAC
web site (see www.iupac.org/inchi)
The principal new features of this release are:
(1) A fixed-length (25-character) condensed digital representation of
the Identifier to be known as InChIKey. In particular, this will
* facilitate web searching, previously complicated by unpredictable
breaking of InChI character strings by search engines
* allow development of a web-based InChI lookup service
* permit an InChI representation to be stored in fixed length fields
* make chemical structure database indexing easier
* allow verification of InChI strings after network transmission.
An example of InChI with its InChKey equivalent is shown below. There is
a finite, but very small probability of finding two structures with the
same InChIKey. For duplication of only the first block of 14 characters
this is 1.3% in a thousand million, equivalent to a single collision in
one of 75 databases of one thousand million compounds each.
______________________________________________________________
Caffeine:
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW
First block (14 letters), encodes molecular skeleton (connectivity):
RYYVLZVUVIJVGH
Second block (8 letters), encodes proton positions (tautomers),
stereochemistry, isotopes, reconnected layer: UHFFFAOY
Flag character, indicates InChI version, presence/absence of fixed H
layer,isotopes, and stereochemistry: A
Check character: W
_______________________________________________________________
(2) Restructured InChI-generating software that separates key steps in
its creation from an input chemical structure file. Among other uses,
this allows checking of intermediate results to enable easier testing
and development of InChI-based applications.
(3) Bug fixes designed to withstand malicious attempts to attack a Web
server by providing a specially designed InChI string input to InChI
binaries.
We would welcome reports of your experiences with this new release and,
of course, any problems.
Alan McNaught
(InChI project coordinator)
Steve Heller
Igor Pletnev
Steve Stein
Dmitrii Tchekhovskoi
Dr. Wendy A. Warr
Wendy Warr & Associates
6 Berwick Court, Holmes Chapel
Cheshire, CW4 7HZ, England
Tel./fax +44 (0)1477 533837
wendy(a)warr.com http://www.warr.com