March 1997 - chemweb - imperial.ac.uk

Molecule Editor in Java
by Denis M. Bayada 18 Feb '99

18 Feb '99

Dear all, I have just finished writing a molecule editor in JAVA. If anyone is interested, it is available at : http://www.chem.leeds.ac.uk/ICAMS/people/denis/moledit.html You may freely download the Java source code and modify it. Any comments are indeed welcome. Thank you Denis --------------------------------------------------------------------- Denis M. Bayada e-mail: denis(a)mi.leeds.ac.uk ICAMS voice: (44) (0)113 233 65 95 School of Chemistry fax: (44) (0)113 233 65 63 University of Leeds http://www.chem.leeds.ac.uk/ICAMS/people/denis Leeds LS2 9JT ENGLAND ... but as I proceeded in my labour, it became every day more horrible and irksome to me. Sometimes I could not prevail on myself to enter my laboratory for several days, and at other times I toiled day and night in order to complete my work. It was, indeed, a filthy process in which I was engaged. Frankenstein (Mary Shelley) --------------------------------------------------------------------- ----- 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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molecule of the month
by Paul May 31 Mar '97

31 Mar '97

Hi, April's Molecule of the Month has been written by Freelance Science writer David Bradley, and was originally part of his Elemental Discoveries article. The molecule is Cyclooctene, and is interesting because it gives some evidence to one of the theories of how the specificity of handedness in Natural molecules came about... Normal and Chime versions are avilable: http://www.bris.ac.uk/Depts/Chemistry/MOTM/motm.htm 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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CCL:CALL FOR ABSTRACTS: ACS Las Vegas Internet Symposium
by Rzepa, Henry 31 Mar '97

31 Mar '97

>Dear Netters, > >Sorry if you see this more than once > >This is a CALL FOR ABSTRACTS for the Symposium: > > INTERNET FOR THE PRACTICING CHEMIST > >to be held at the American Chemical Society Meeting in Las Vegas >Sept. 7-11, 1997. > >The scope of the symposium is quite broad. More information, and >ONLINE ACS ABSTRACT FORM READY TO FILL VIA WEB at: > http://ccl.osc.edu/ccl/lasvegas.html > >The deadline is very short: Apr. 18, 1997, so please act now. > >Thank you... > >Jan Labanowski >Ohio Supercomputer Center >1224 Kinnear Rd, >Columbus, OH 43212 > >jkl(a)osc.edu > > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY(a)ccl.osc.edu: Everybody | CHEMISTRY-REQUEST(a)ccl.osc.edu: Coordinator >MAILSERV(a)ccl.osc.edu: HELP CHEMISTRY or HELP SEARCH | Gopher: ccl.osc.edu 73 >Anon. ftp: ccl.osc.edu | CHEMISTRY-SEARCH(a)ccl.osc.edu -- archive search > Web: http://ccl.osc.edu/chemistry.html >--- > 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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CALL FOR ABSTRACTS: ACS Las Vegas Internet Symposium
by Jan Labanowski 31 Mar '97

31 Mar '97

Dear Netters, Sorry if you see this more than once This is a CALL FOR ABSTRACTS for the Symposium: INTERNET FOR THE PRACTICING CHEMIST to be held at the American Chemical Society Meeting in Las Vegas Sept. 7-11, 1997. The scope of the symposium is quite broad. More information, and ONLINE ACS ABSTRACT FORM READY TO FILL VIA WEB at: http://ccl.osc.edu/ccl/lasvegas.html The deadline is very short: Apr. 18, 1997, so please act now. Thank you... Jan Labanowski Ohio Supercomputer Center 1224 Kinnear Rd, Columbus, OH 43212 jkl(a)osc.edu ----- 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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Meeting on Reusable Components
by Alan Robinson 28 Mar '97

28 Mar '97

Hello, Being a computational chemist by training, and having now moved from the field of molecular modelling to bioinformatics, I thought the following meeting that I'm organising might be of interest to the list since the themes are relevant to chemistry too, e.g. Java is redefining how many people think of software in terms of an object-oriented approach with libraries of reusable components, and distributed object technologies, such as CORBA, are providing new ways to access applications and data over networks and the WWW. Yours, Alan Robinson. ============================================================ Alan J. Robinson, D.Phil. Tel:+44-(0)1223 494625 EMBL Outstation Fax:+44-(0)1223 494468 European Bioinformatics Institute Email: alan(a)ebi.ac.uk Wellcome Trust Genome Campus Hinxton, Cambridge, CB10 1RQ, UK http://industry.ebi.ac.uk/~alan/ ============================================================ -------------------------------------------------------------------- Objects in Bioinformatics- Reusable Software Components and Distributed Computing for the Biological Sciences. 18th and 19th June 1997, European Bioinformatics Institute, Cambridge, UK. http://industry.ebi.ac.uk/~alan/Meeting/OiB.html Announcing a two day meeting on the role of reusable object-oriented software components and distributed objects in bioinformatics and biological sciences. The meeting will include lectures, presentations, poster sessions and discussion groups on the rapidly expanding and developing fields of software components and distributed computing from both an academic and industrial perspective. Invited talks will cover the application of reusable components, software libraries, distributed object technology, data visualisation and the bioWidget Consortium. Poster stands, each with a dedicated networked computer, are available upon which delegates may showcase their work and projects. Participants are encouraged to submit a brief abstract for a poster relevant to the meeting themes. We hope to have a prize for the best poster presentation. Full details about the meeting may be accessed at - http://industry.ebi.ac.uk/~alan/Meeting/OiB.html The meeting is organised by the European Bioinformatics Institute in association with the bioWidget Consortium. The meeting will be held in the newly completed conference facilities at the Wellcome Trust Genome Campus in the grounds of Hinxton Hall, Cambridge, UK. The cost of registration for the meeting has been kept as low as possible with a nominal fee of 25 GBP. ----- 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: 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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