January 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 Jan '97

31 Jan '97

Hi, February's molecule of the Month is the anti-cancer agent taxol, written from historical and organic synthesis points of view. There is a normal version and a Chime enabled version, both linked via the ususal MOTM page: 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 "Sarcasm is the lowest form of wit. Yeah, right...." ----------------------------------------------------------------------------- ----- 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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Browser development kits
by Rzepa, Henry 30 Jan '97

30 Jan '97

Fro two separate sources, I gather that both MS IE and Netscape browser development kits are available which allow an institute or organisation to produce customised versions for distribution in the own organisation or perhaps as part of specific projects. I am wondering why my own organisation appears not to have done this, and would like to persuade them to at least consider it. I would very much like to hear from anyone whose organisation has gone down this route, and what advantages, if any, this might bring. 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: Browser development kits <fwd>
by Dr Mary Masson 30 Jan '97

30 Jan '97

I have just been in touch with our Site Webmster, because we do have a "customised" version of Netscape available to us. However, you can see from the response that I received that it is a home-grown variety. > > > No, we don't have customised versions, at least not in > > the sense that the > > sender of your message means. Netscape offers software for $1995 (the > > Administration Kit, see > > http://home.netscape.com/comprod/products/navigator/version_3.0/management/…) > > that tinkers with the actual Netscape executable. We only tinker with its .ini > > file. The end result is pretty much the same, but the Admininistration Kit can > > make the changes permanent, we can't do that. > > > > John. ---------------------- Dr Mary Masson 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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Personalia
by BTOWN＠derwent.co.uk 28 Jan '97

28 Jan '97

The following announcement was agreed by Martin Nathan yesterday: "With effect from Monday 3 February 1997, Bill Town will be leaving Derwent to pursue other opportunities. Bill has been with Derwent for over four years and in his time has successfully implemented a number of projects in the chemical information area, with the most recent development being the launch of Derwent's World Drug Alerts data on the CAS SciFinder System. We would like to thank Bill for his contributions to Derwent and wish him well in his future endeavours." My effective last working day at Derwent is tomorrow, January 29th, after which I will no longer have access to my current e-mail address. After this date I can be reached at +44 171 413 0700 (answer service) or by fax on +44 171 497 3712. Please note, however, that I will be out of the country until February 6th inclusive and not answering any messages. I will inform the list of my new e-mail address as soon as this has been established. 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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rated chemistry
by St. Thomas 28 Jan '97

28 Jan '97

Hallo, does anybody know lists of rated chemstry links? WEhat do you think about this lists. It is usefully or not?What types of ratings should be made?.... Thank you thomas ----- 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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CLIC postdoc at Cambridge/RSC
by jmg11＠cam.ac.uk 27 Jan '97

27 Jan '97

We hope to employ a post-doc to work on the development of electronic journals in chemistry as part of the CLIC project (http://www-clic.ch.cam.ac.uk/CLIC/) Details of the position are available on http://www.ch.cam.ac.uk/CUCL/Appl/jmg97a.html If you know of a suitable person, please would you encourage them to apply. Thank you, Jonathan Dr J M Goodman jmg11(a)cam.ac.uk Tel:01223 336434 FAX:01223 336362 http://www.ch.cam.ac.uk/CUCL/staff/jmg.html Sec:01223 336342 Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW ----- 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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Introduction of Richard S. Brinegar, Director of International Webmasters Association
by Richard S. Brinegar 26 Jan '97

26 Jan '97

Dear Respected ChemWeb Group: I've joined your mailing list in hopes of learning more about your groups discussion topics and anticipate gaining valuable information which I may use to implement better services to our new international organization for professional webmasters. I thank you for this opportunity to exchange ideas, suggestions, and comments regarding the topic of "The Professional Webmaster" and hope my future contributions provide similar benefits to the ChemWeb Group. Sincerely, Richard S. Brinegar, Director International Webmasters Association http://www.irwa.org ----- 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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Tables
by Sandy Mackinnon 24 Jan '97

24 Jan '97

I am creating some web pages just now and I'm using Internet Assistant for Word to do most of the work. I find that when converting .doc files over to .html files, any tab spaces are naturally destroyed. This is annoying when sections of data in tabular form are to be converted. I ended up using <pre> which isn't the neatest way. I could create tables but it's a rather repetitive process and the document I have is rather lengthy. Anyone any suggestions for getting a way round this? Sandy Mackinnon ----- 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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Results of data needs survey
by Gary Wiggins 23 Jan '97

23 Jan '97

This is being sent to CHMINF-L, CHEMWEB, and CHEMIND-L. (It's long.) ------------> Data Needs of Academic Research on the Internet Gary Wiggins Indiana University Chemistry Library wiggins(a)indiana.edu Data on the Web "All in all, the chemical data now available on the web is in a different class from the data found in refereed journals, critical reviews and books from reputable publishers. - David Lide (CHMINF-L, 30 October 1996) The above response was one of several received in response to questions sent to three chemically-oriented discussion lists in the fall of 1996. This was in preparation for a lecture and demonstration delivered at the National Institute of Standards and Technology on December 4, 1996. Most of the information in this paper was included in that presentation. Questions were sent to CHMINF-L, CHEMWEB, & CHEMIND-L in late October 1996. They were designed to: - Gauge the extent of inaccurate data in Web databases - Define the characteristics of data on the Web >> Sources of data >> Need for standardization of data formats - Determine the best guides to data. Respondents to the survey noted these problems with the accuracy of data on the Web: - Units are frequently omitted - Transcription errors are often encountered - This leads to a need to find redundant data - Very few sources have quality assurance statements - Few of the Web data sites give the source of the data - If they do, data are likely to be copied from outdated sources. Other Survey Results Several people commented on efforts or practices that will likely improve the quality of data on the Internet, including: - Standardization efforts: >> CLIC, Chemical MIME, CML >> Roles for IUPAC, CODATA: certification? (One person, however, questioned whether standardization efforts were worthwhile.) - Efforts to share data or to cooperatively compile data sources >> Open Molecule Foundation >> Molecule of the Month >> Reciprocal Net >> Structure and Reactivity Across the Periodic Table - Provision of a minimal level of auxiliary information (metadata) >> authorship >> units >> conditions of measurement >> references to primary and secondary sources of data - Use of standard symbols and terminology - Guidelines on how to handle special characters. General Comments on Data on the Web "While some might argue that the Internet is designed to make information in a single location accessible to users around the world, the large number of mirrored sites already in existence points out the Net's inadequacy." - Byte, December 1996 There are a number of steps needed to improve the quality of data found on the Web. Among them are: - Mechanisms to synchronize changes made at multiple sites - Faster access to resources - More secure transactions - Progress on chemical metadata standards - Interoperability of chemical plug-in programs. Some Goals for Improving Data on the Web - Assemble the most reliable data available - Arrange data for easy retrieval - Provide a "SuperIndex" of available data sources - Establish criteria for evaluation of data sources: >> descriptions of physical theories on which data are based >> full references to literature >> format of the database >> search capabilities How to Find Data Now A second part of the NIST presentation was a look at how to find data on the Web today. One person pointed me toward Alexander Lebedev's "Best Search Engines for Finding Scientific Information in the Web" (http://www.chem.msu.su/eng/comparison.html) He searched 11 Web search engines and concluded: - Excite retrieves a comparable number of documents to Altavista - Metacrawler is the most powerful search engine for SATI - Two of the search engines are not being updated. Lebedev also compared the Web searches to INSPEC results for 1994 & 1995 on the same topics. He found: - Only 5-10 % of relevant information is on the net - The Web is particularly good for supplemental information: >> on authors >> on their work and research projects >> on foundations supporting them. Besides using search engines, these are some other ways to find data using the Internet: - Submit the question to a knowledgeable source - Consult lists of sources (guides) - Try known sources - Try comprehensive chemistry guides. Lists of Sources (Guides) CIS-IU (Chemical Information Sources from Indiana University) http://www.indiana.edu/~cheminfo/ca_accc.html http://www.indiana.edu/~cheminfo/ca_ppi.html Databases for Atomic and Plasma Physics http://plasma-gate.weizmann.ac.il/DBfAPP.html IOP's Software and Data Page http://www.iop.org/Physics/Resources/phsoft.html Known Sources NIST Physics Laboratory http://physics.nist.gov/PhysRefData/contents.html Sheffield ChemPuter http://www.shef.ac.uk/~chem/chemputer/ Biocatalysis/Biodegradation Database http://dragon.labmed.umn.edu/~lynda/index.html Comprehensive Chemistry Guides Chemfinder http://chemfinder.camsoft.com WWW Chemical Structures Database http://schiele.organik.uni-erlangen.de/services/webmol.html SpaceCrunch http://www.tripos.com/spacecrunch/ Other Examples University of Texas's ThermoDex http://www.lib.utexas.edu/Libs/Chem/info/thermodex/ Table of the Properties of 200 Linear Macromolecules and Small Molecules http://funnelweb.utcc.utk.edu/~athas/databank/intro.html Chemical errors found on WWW sites; A discussion of problems encountered while creating the ChemFinder WebServer database http://www.camsoft.com/chemfinder/errorsfound.html Internet Demos at NIST CIS-IU ca_accc.html Go to Anal Chem page, then to MS Links at SIS, then Dave's Math Tables www.sisweb.com/math/tables.htm NMR Information Server at U of Florida micro.ifas.ufl.edu/ playing Happy Birthday to You on an NMR Spectrometer Dababase of Core-Edge (Inner-Shell) Excitation Spectra of Gas Phase Atoms and Molecules xray.uu.se/hypertext/corexdb.html SEARCH naphthalene Spin trap Data Base alfred.niehs.nih.gov/LMB/stdb ENTER THE DATABASE doesn't work, but HIPPO does Electron Paramagnetic Resonance at Bristol emrs.chm.bris.ac.uk/ Beautiful background! In "About the Database" in the Introduction, Spectra examples, Show the example Cu(II) (nothing else works!) Look at IU Molecular Structure Center's Reciprocal Net www.cica.indiana.edu/~recip/ www.indiana.edu/ReciprocalNet.html Molecules R Us molbio.info.nih.gov/cgi-bin/pdb Search dehalogenase (E.C.3.8.1.5) NIST Chemistry WebBook webbook.nist.gov/chemistry Look for 91-56-5 AIRSITE ozone.sph.unc.edu Has "Environmental Data, but it's "under construction" THERMODEX www.lib.utexas.edu/Libs/Chem/info/thermodex/ Search Gibbs Free Energy and organic Chemfinder chemfinder.camsoft.com Search MEK WWW Chemical Structures Database schiele.organik.uni-erlangen.de/services/webmol.html Search MEK, then 2-butanone SpaceCrunch www.tripos.com/spacecrunch/ Molecule of the Month www.bris.ac.uk/MOTM/motm.html ----- 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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