September 2005 - chemweb - imperial.ac.uk

Report
by Wendy Warr 22 Sep '05

22 Sep '05

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, René 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(a)warr.com http://www.warr.com

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Workshop on Innovations in Scholarly Communications
by Wendy Warr 22 Sep '05

22 Sep '05

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(a)warr.com http://www.warr.com -----Original Message----- From: UKEIG: the UK eInformation Group [mailto:LIS-UKEIG@JISCMAIL.AC.UK] On Behalf Of Chris Awre Sent: 22 September 2005 11:10 To: LIS-UKEIG(a)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(a)hull.ac.uk ***********************************

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CINF-IO Informatics Scholarship for Scientific Excellence
by Wendy Warr 21 Sep '05

21 Sep '05

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(a)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(a)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(a)warr.com http://www.warr.com

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XHTML 1.0 -- onward, ho!
by Bob Hanson 16 Sep '05

16 Sep '05

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,"&lt") .replace(/\<\/)/g,"</") .replace(/\</g,"<br /><") 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(a)stolaf.edu, 507-646-3107 Professor of Chemistry, St. Olaf College 1520 St. Olaf Ave., Northfield, MN 55057 mailto:hansonr@stolaf.edu http://www.stolaf.edu/people/hansonr

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chemical web services
by Ferenc Csizmadia 01 Sep '05

01 Sep '05

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(a)chemaxon.com

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