From fcsiz at chemaxon.com  Thu Sep  1 18:13:32 2005
From: fcsiz at chemaxon.com (Ferenc Csizmadia)
Date: Thu, 01 Sep 2005 19:13:32 +0200
Subject: [chemweb] chemical web services
Message-ID: <431736BC.3000908@chemaxon.com>

Hi all,
Can anyone direct me to SOAP-based web services that can input chemical 
structures in a common format (SMILES, CML, Molfile, etc.) and output 
calculated/predicted properties?
Regards,
Ferenc
PS: Sorry for multiple postings
---
Ferenc Csizmadia
fcsiz at chemaxon.com



From hansonr at stolaf.edu  Fri Sep 16 16:15:33 2005
From: hansonr at stolaf.edu (Bob Hanson)
Date: Fri, 16 Sep 2005 10:15:33 -0500
Subject: [chemweb] XHTML 1.0 -- onward, ho!
Message-ID: <432AE195.9080602@stolaf.edu>

Thanks very much for the XHTML tips of late. I would like to hear from others 
who are working on moving in this direction. Have you figured out some effective 
tricks for making the transition to XHTML Strict? How would one ever replace 
iframes? (I'm guessing their's an iframe-like object, but I don't know.) I've 
been pointed to two different parsers:

http://validator.w3.org/

and

http://schneegans.de/sv/

The first is far more friendly, by the way. See:

http://validator.w3.org/check?uri=www.stolaf.edu/people/hansonr/jmol/docs

vs.

http://schneegans.de/sv/?url=http://www.stolaf.edu/people/hansonr/jmol/docs

I should point out, though, that neither of these really checks the validation 
for this page. In this case the page is produced by browser-based JavaScript, so 
true validation requires validating the FINAL "rendered" HTML, not just the 
<script> tags. (This is mentioned in the XHTML specs.)

In order to do this, I had to add additional flags in the code to deliver 
"source" rather than "actual" HTML. This was important - when I did that the 
first time (my first XHTML page ever) I was greeted by the message: "Failed 
validation, 3161 errors"

I still don't know if there is a simple way to do this; you can't just "look at 
the source" anymore, even with Netscape, to see how your code is writing. If 
anyone knows a good solution to this -- validating browser-generated XHTML code, 
do let me know!

Right now I write this "pseudo code" that looks something like this:

s=s.replace(/\&lt/g,"&amp;lt")
    .replace(/\<\/)/g,"&lt;/")
    .replace(/\</g,"<br />&lt;")

prior to writing, and then clip the screen, run a little batch DOS job that 
wraps it into an XHTML strict framework, and then upload it to w3c for 
validation. Is there a simpler way to do this?

-Bob Hanson


-- 
Robert M. Hanson, hansonr at stolaf.edu, 507-646-3107
Professor of Chemistry, St. Olaf College 1520 St. Olaf Ave., Northfield, MN 55057
mailto:hansonr at stolaf.edu http://www.stolaf.edu/people/hansonr





From wendy at warr.com  Wed Sep 21 14:48:02 2005
From: wendy at warr.com (Wendy Warr)
Date: Wed, 21 Sep 2005 14:48:02 +0100
Subject: [chemweb] CINF-IO Informatics Scholarship for Scientific Excellence 
Message-ID: <003801c5beb3$19ac1aa0$0a01a8c0@wendyb2ib3iigi>

Posted on behalf of Guenter Grethe
 
CINF-IO Informatics Scholarship for Scientific Excellence 
The scholarship program of the Division of Chemical Information (CINF)
of the American Chemical Society (ACS) funded by IO Informatics is
designed to reward graduate students in chemical information and related
sciences for scientific excellence and to foster their involvement in
CINF.
Five scholarships valued at $1,000 each will be given out at both the
Spring and Fall ACS National Meetings in a given year for a total of
$10,000/year.  Additionally, the winners will receive an annual license,
free-of-charge, of IO Informatic's software Sentinent for their academic
institution.  The grants have been awarded for the first time at the
230th National Meeting of ACS in Washington, DC.
Applicants must be enrolled at a certified college or university.  They
have to present a poster at the respective National Meeting.  Abstracts
for the poster have to be submitted according to ACS rules on or before
the deadline for electronic submission using OASYS
(http://oasys.acs.org/oasys.htm). Point to the division (CINF) and
select Poster session. Applications are accepted for the 2006 Spring ACS
Meeting in Atlanta (March 26 - 30, 2006).  The deadline for submission
of an abstract is November 23, 2005.  Additionally, a 2,000-word long
abstract describing the work to be presented has to be sent in
electronic form before February 1st, 2006, to the chair of the selection
committee at ggrethe at comcast.net.  Any questions related to applying for
one of the scholarships should be directed to the same e-mail address.
Winners will be chosen based on content, presentation and relevance of
the poster and will be announced at the meeting.  The content shall
reflect upon the student's work and describe research in the field of
chemoinformatics and related sciences. Winning posters will be marked
"Winner of the CINF-IO Informatics Scholarship for Scientific
Excellence" at the poster session. 
Guenter Grethe
 
 
Dr. Guenter Grethe
352 Channing Way
Alameda, CA 94502-7409
Tel/Fax: 510-865-5152
Mobile: 510-333-7526
e-mail: ggrethe at comcast.net
 
 
 
 
Dr. Wendy A. Warr
Wendy Warr & Associates
6 Berwick Court, Holmes Chapel
Cheshire, CW4 7HZ, England
Tel./fax +44 (0)1477 533837
wendy at warr.com http://www.warr.com
 
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From wendy at warr.com  Thu Sep 22 11:34:43 2005
From: wendy at warr.com (Wendy Warr)
Date: Thu, 22 Sep 2005 11:34:43 +0100
Subject: [chemweb] Workshop on Innovations in Scholarly Communications
Message-ID: <001301c5bf61$436b0ff0$0a01a8c0@wendyb2ib3iigi>

The notice below will be of interest to some subscribers to this list.

Wendy

Dr. Wendy A. Warr
Wendy Warr & Associates
6 Berwick Court, Holmes Chapel
Cheshire, CW4 7HZ, England
Tel./fax +44 (0)1477 533837
wendy at warr.com http://www.warr.com
 

-----Original Message-----
From: UKEIG: the UK eInformation Group [mailto:LIS-UKEIG at JISCMAIL.AC.UK]
On Behalf Of Chris Awre
Sent: 22 September 2005 11:10
To: LIS-UKEIG at JISCMAIL.AC.UK
Subject: [LIS-UKEIG] OAI4 Workshop on Innovations in Scholarly
Communications

**With apologies for cross-posting**

CERN Workshop on Innovations in Scholarly Communication - OAI4
20-22 October 2005

The 4th CERN Workshop on Open Access is still open for bookings. 155 
firm bookings have already been made, and only a small number of vacant 
places now remain. The Programme can be found at 
http://oai4.web.cern.ch/OAI4/, where details on how to register are 
also available.

The series of CERN Workshops has established itself as one of the 
premier meetings on Open Access in Europe. The 2005 Programme reflects 
a wide spectrum of interest in the Open Access movement, with papers 
and workshops to interest librarians, funders, academics and technical 
specialists.

  If you are interested in attending the Workshop, please book without 
delay to avoid disappointment.

  Please circulate this e-mail to colleagues in your organisation who 
may be interested in attending at CERN.

Regards,

Chris Awre

***********************************
Chris Awre
Integration Architect
e-Services Integration Group
Brynmor Jones Library
University of Hull
Cottingham Road
Hull HU6 7LY

t: 01482 46 5441
e: c.awre at hull.ac.uk
***********************************





From wendy at warr.com  Thu Sep 22 12:28:15 2005
From: wendy at warr.com (Wendy Warr)
Date: Thu, 22 Sep 2005 12:28:15 +0100
Subject: [chemweb] Report
Message-ID: <001b01c5bf68$bc1f2970$0a01a8c0@wendyb2ib3iigi>

Chemical Information and Computation 2005, Number 1

Report on the 229th ACS National Meeting and Exposition

 
Our report on the Spring 2005 National Meeting of the American Chemical
Society, held in San Diego, went to press in August. Apart from the
usual news section, covering about 70 companies, this 160-page report,
with colour graphics, carries transcripts of all the presentations given
in the award symposium honouring Peter Willett as winner of the COMP
Award for Computers in Chemical and Pharmaceutical Research, plus
transcripts of papers on the future of scientific publishing, safe
exchange of chemical information, ADME, molecular mechanics and
simulation, and drug discovery. The last of the 34 transcripts records
the open meeting of the ACS committees on ACS Publications and CAS.
 
The line up of speakers includes Steve Bachrach, Pieter Bolman, Bob
Clark, Tim Clark, Jason Cole, Simon Coles (Southampton), John Delaney,
Ren? Deplanque, Jonathan Essex, Johnny Gasteiger, Steve Heller, Chris
Lipinski, Larry Marnett, Brian Masek, Peter Murray-Rust, Anthony
Nicholls, Marc Nicklaus, Tudor Oprea, Stephen Pickett, Henry Rzepa, Mark
Seierstad, Bill Town, Andrea Twiss-Brooks, Eric Vangrevelinghe, Hugo
Villar, Wendy Warr, Peter Willett, Ann Wolpert, and others. The full
contents list is available at http://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 at warr.com http://www.warr.com
 
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