- chemweb - imperial.ac.uk

Re: ChemWeb Inc. Names Bill Town to Oversee
by Julianne M. Braun 27 Mar '97

27 Mar '97

I thought this recent posting to the Chemical Information Sources discussion group might be of interest to the ChemWeb subscribers, particularly in light of the recent post from Bill Town/Paul Bendix. ============START of FORWARDED MESSAGE============= To: CHMINF-L(a)IUBVM.UCS.INDIANA.EDU Big news for those interested in chemical structure management! The electronic version of the Wall Street Journal reports that MDL has been acquired by Reed Elsevier for $320M or $32/share. The stock closed on Friday at 17 1/4. Undoubtedly there will be a press release, but you can see the entire WSJ story by signing up for a free two week trial. IMHO the site is very well done. http://interactive4.wsj.com/ Norman R. Schmuff SchmuffN(a)cder.fda.gov FDA The usual disclaimer. ===============END OF FORWARDED MESSAGE================ At 02:56 PM 3/27/97 GMT, Bill Town wrote: > >CONTACT: Paul Bendix > MDL Information Systems, Inc. > (510) 895-1313 ext. 1506 > > >London-March 27, 1997-ChemWeb Inc., which produces ChemWeb.com, the global ... >"live" molecular structures. ChemWeb Inc. is a joint venture of Current >Science Group, London, and MDL Information Systems, Inc. (Nasdaq National >Market System: MDLI), San Leandro, California. ... >MDL Information Systems, Inc. is a leading provider of integrated solutions >that accelerate high-throughput discovery and development in the life >science and chemical industries. Our software systems, databases, and >services help customers manage, communicate, and analyze the volumes of >data associated with modern R&D workflows. With applications supporting >chemical and biological information management, bioinformatics, automated >synthesis and screening, and materials science, MDL is committed to keeping >pace with new technologies in the pharmaceutical, chemical, and >biotechnology industries. MDL has offices worldwide with headquarters in >San Leandro, California. > Julianne M. Braun, graduate student Wake Forest Univ, Dept of Chemistry P.O. Box 7486 Winston-Salem, NC 27109-7486 braunjm4(a)mail.wfu.edu Phone: (910) 759-6162 Fax: (910) 759-4656 "To most people, solutions are answers, but to chemists, solutions are things that are still all mixed up" -- an anonymous 6th grader ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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ChemWeb Inc. Names Bill Town to Oversee
by Bill Town 27 Mar '97

27 Mar '97

CONTACT: Paul Bendix MDL Information Systems, Inc. (510) 895-1313 ext. 1506 London-March 27, 1997-ChemWeb Inc., which produces ChemWeb.com, the global Web "club" for chemical researchers, has appointed Bill Town to the new position of operation director. Town will manage the day-to-day running of the Web environment for chemists while continuing to build the ChemWeb.com library of chemical databases, journals and references. ChemWeb.com provides comprehensive information resources for chemical research and communication. It combines electronic publishing, databases, scientific forums, and informatics technologies for structure-based searching, high-speed text retrieval and manipulation of "live" molecular structures. ChemWeb Inc. is a joint venture of Current Science Group, London, and MDL Information Systems, Inc. (Nasdaq National Market System: MDLI), San Leandro, California. Town's career spans three decades in patent and scientific information publishing and software development. He was formerly with Derwent Information Ltd. where, from 1993, he was business development manager for scientific information. From 1991 to 1993 he served as an independent consultant to the chemical, pharmaceutical, publishing and software industries. Town was chairman and managing director of Hampden Data Services Ltd. from 1983 to 1991. While at the Commission of the European Communities from 1974 to 1983, Town helped forge a framework for sharing chemical and environmental information. "Bill Town brings us a valuable breadth of experience and skill at a time when we are readying ChemWeb.com for commercial launch," said Richard Charkin, chairman of ChemWeb Inc. "Bill will help ensure that the Web site offers an impressive range of chemical science resources. He will enable us to derive maximum performance from technologies such as Electronic Pr ess' Web-club software and MDL's Chemscape, which manipulates 'live' molecular structures. He will help us meet these technical challenges and deliver the highest quality of service to the chemical research community." About the Companies ChemWeb Inc. is a U.S. company with operations in the U.K. and the U.S. that produces ChemWeb.com, an online "club" for the world's chemistry researchers. ChemWeb.com delivers complete information resources for chemical research and communication via the World Wide Web. It is the first commercial Web service to combine electronic publishing, databases, journals and scientific forums?along with informatics technologies for structure-based searching, high-speed text retrieval and manipulation of "live" molecular structures. ChemWeb Inc. is a joint venture of Current Science Group, London, and MDL Information Systems, Inc. (Nasdaq National Market System: MDLI), San Leandro, California. The Current Science Group is headquartered in London with offices in the USA and Japan. The Group includes Electronic Press Ltd., the leading provider of software for organizing and running communities on the Internet used worldwide by publishers, the pharmaceutical industry, academic institutions, and other organizations serving the scientific community. Publishing companies in the Current Science Group include Current Drugs Ltd., Current Biology Ltd., Current Chemistry Ltd., Current Medicine Inc., and Science Press Ltd., publishing a range of scientific journals, books, and databases for the biological, medical, pharmaceutical, agrochemical, and chemical communities. MDL Information Systems, Inc. is a leading provider of integrated solutions that accelerate high-throughput discovery and development in the life science and chemical industries. Our software systems, databases, and services help customers manage, communicate, and analyze the volumes of data associated with modern R&D workflows. With applications supporting chemical and biological information management, bioinformatics, automated synthesis and screening, and materials science, MDL is committed to keeping pace with new technologies in the pharmaceutical, chemical, and biotechnology industries. MDL has offices worldwide with headquarters in San Leandro, California. _____________ I can now be reached at: e-mail: billt(a)cursci.co.uk tel. +44 171 323 0323 fax. +44 171 580 1938 ChemWeb, Inc. Middlesex House 34-42 Cleveland Street London, England W1P 6LB Apologies for the multiple posting. Bill Town ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Re: Crystal structure viewing & manipulation
by Paul May 27 Mar '97

27 Mar '97

Hi, > > Hi, > > > > Can anyone recommend a Windows/PC program that can display crystal > > structures (with a given number of unit cells along each axis > > direction), rotate them in 3D, and allow the user to manipulate > > the structure, e.g. remove surface atoms, move atoms about, > > create/break bonds, etc. Many thanks to those of you who replied giving suggestions to packages I might use. I'll look into some of them and see if any do the job :-) Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 9287667, fax: +44 (0)117 9251295 email: paul.may(a)bris.ac.uk WWW: http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm "If you broke a mirror with a horseshoe, would you get 7 years of ambiguity?" ----------------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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ANNOUNCE: ECTOC-3 on Organometallic Chemistry
by Rzepa, Henry 26 Mar '97

26 Mar '97

An Electronic conference for discussing recent developments in Organometallic Chemistry Chemistry will be held during 30 June - 31 July 1997 on the Global Internet using the World-Wide Web and electronic mail as the delivery mechanisms. Scientific organisation will be under the auspices of the Royal Society of Chemistry. ECTOC-3 will continue the innovative style introduced with ECTOC-1 and ECTOC-2 (ECHET96) conferences in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full colour structure diagrams, editable structures and reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, up to date access statistics for articles, photographs submitted by participants and other novel features. The conference will take the form of keynote articles, contributed articles and posters and discussions on all aspects of organometallic chemistry, including synthetic and modelling areas. As with ECTOC-1 and ECHET96, we hope to publish a CD-ROM of the conference proceedings, comprising those accepted articles and posters whose authors have agreed to their inclusion. The deadline for submission of abstracts of articles or posters is Friday, April 25, 1997. For further information, including the submission process for abstracts, connect to http://www.ch.ic.ac.uk/ectoc/ectoc-3/ Or send a message to majordomo(a)ic.ac.uk with the single line message info ectoc-3 Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa(a)ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Re: Crystal structure viewing & manipulation
by Dr Mary Masson 25 Mar '97

25 Mar '97

On Mon, 24 Mar 1997 14:45:04 GMT Paul May <Paul.May(a)bristol.ac.uk> wrote: > Hi, > > Can anyone recommend a Windows/PC program that can display crystal > structures (with a given number of unit cells along each axis > direction), rotate them in 3D, and allow the user to manipulate > the structure, e.g. remove surface atoms, move atoms about, > create/break bonds, etc. We use a package called Atoms for Windows which can do most of what you are looking for - and it's not very expensive. Contact Eric Dowty <74457.1703(a)CompuServe.COM> ---------------------- Dr Mary Masson Department of Chemistry, University of Aberdeen, Meston Walk, Old Aberdeen AB24 3UE Tel. 01224 272931 m.masson(a)abdn.ac.uk ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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CML and XML
by Peter＠ursus.demon.co.uk 24 Mar '97

24 Mar '97

Chemical Markup Language (CML) has been written to be an application of the new Web language, XML. XML, which is a simple dialect of SGML, has recently been announced at two conferences and received considerable interest. Indeed it is being presented as a split between the two largest browser manufacturers (Netscape and Microsoft). A typical article on the potential of XML is described in: http://www.webweek.com/97Mar24/software/split.html where CML gets an honourable (and essentially accurate) mention! There is a lot of hype about XML (which is being launched at the WWW6 conference next month and where we hope to have a CML/JUMBO demo at the developers' forum). Obviously if XML *does* become a Web standard, it makes it that much easier for people to support CML (and other similar applications). Browsers, parsers, search engines (non-chemical), authoring tools, database front-ends, etc. will all be built for generic applications. The molecular community will 'get this without effort'. However, even if XML does not get adopted by Microsoft and Netscape, this will have no impact on CML, since it is based on industry-strength SGML implementation. Chemistry is sufficiently complex that it requires the power of SGML or the equivalent representation in Object-oriented language. Indeed CML can be used to create an IDL (Interface Definition Language) from which any API (e.g. C++, Java) can be automatically compiled. Put another way, CML is sufficiently powerful that it can be algorithmically transformed into whatever language is or will be used in the next few years. The current Java implementation of CML (JUMBO and related tools) uses a generic approach to structured documents which maps directly onto XML/SGML but could be trivially transformed into any other structured document technology. I am starting to get enquiries and volunteers for writing input routines for JUMBO. If anyone has a 'file format' that they have responsibility for that they would like to input into JUMBO, please let me know. I am naturally particularly keen to see chemical/* MIME types supported, but any files in common use can be considered (especially if they are well documented and stable!) P. -- Peter Murray-Rust, domestic net connection Virtual School of Molecular Sciences http://www.vsms.nottingham.ac.uk/ ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Crystal structure viewing & manipulation
by Paul May 24 Mar '97

24 Mar '97

Hi, Can anyone recommend a Windows/PC program that can display crystal structures (with a given number of unit cells along each axis direction), rotate them in 3D, and allow the user to manipulate the structure, e.g. remove surface atoms, move atoms about, create/break bonds, etc. We want to examine how the surface of a diamond crytal might reconstruct to graphite as the terminating groups leave, and there must be a better way to do this than than handheld straw models? The Weblab viewer from MSI can do some of this, but it doesn't have all the functionality I'd like. Anyone know of a similar program written specifically for crystals? Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 9287667, fax: +44 (0)117 9251295 email: paul.may(a)bris.ac.uk WWW: http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm "If you broke a mirror with a horseshoe, would you get 7 years of ambiguity?" ----------------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Job Vacancy> Webmaster
by Paul Deards 22 Mar '97

22 Mar '97

Apologies if ChemWeb's remit doesn't extend to job ads, but this one seems particularly relevant. ============= The Society of Chemical Industry's newly created IT Department has the following vacancy for full-time staff based at its London offices. Webmaster SCI has 6 successful web sites (listed at http://sci.mond.org/pubs.html) which are visited by over 6000 people each week. We have a vacancy for a webmaster who will be responsible for maintaining and generating content for the sites, including writing daily science and business news, and participating in the development of new sites. The successful candidate will have a science or business background. S/he will have some writing experience, and an enthusiasm for writing for the new media. Knowledge of HTML, although useful, is not required. Annual salary: Stg15,000 . To apply, send your CV and a covering letter to : Paul Deards, IT Manager, SCI, 14/15 Belgrave Square, London SW1X 8PS. Email applications (ASCII only please) should be sent to: pauld(a)chemind.demon.co.uk. Review of applications will begin immediately and will continue until the posts are filled. Please note that we will only pay interview travelling expenses to applicants based in the UK or Ireland. ================= -------------------------- Paul Deards IT Manager Society of Chemical Industry 0171-2353681 x233 pauld(a)chemind.demon.co.uk http://sci.mond.org/ -------------------------- Advertising with SCI electronic publications is a cost-effective way of reaching a target audience of scientists. For more details, contact us at advertising(a)chemind.demon.co.uk -------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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CSML
by Dr Douglas J. Chappell 17 Mar '97

17 Mar '97

Hi, Can someone please tell me the location of the documentation for CSML - I've searched far & wide but so far have only found example scripts. Thanks, Doug |---------------------------------------| | Dr Doug Chappell | | Department of Biochemistry | | The University of Sydney, 2006 | | NSW AUSTRALIA | | Phone: 61-2-9351-2511 | | Facsimile: 61-2-9351-4726 | | Email: D.Chappell(a)biochem.usyd.edu.au| |---------------------------------------| ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Top 5% Chemistry Site - Award
by Rolf Claessen 12 Mar '97

12 Mar '97

Top 5% Chemistry Site ===================== This award is given monthly to the best 5% of submissions to either "Rolf Claessen's Chemistry Index" http://www.geocities.com/Tokyo/5243/index.htm or "Homepage for Chemists" http://www-public.rz.uni-duesseldorf.de/~knecht/chempage.htm Rolf Claessen http://www.geocities.com/Tokyo/5243/index.htm (frames) http://www.geocities.com/Tokyo/5243/home_en.htm (no frames) s101264(a)stud-amil.uni-wuerzburg.de Rolf Claessen http://www.geocities.com/Tokyo/5243 s101264(a)stud-mail.uni-wuerzburg.de Tel. +49 931 701814 ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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