- chemweb - imperial.ac.uk

Re: Announcing: CSIR web service
by David E. Bernholdt 21 Feb '97

21 Feb '97

Dominic Ryan raised some very valid questions about the relationship between CSIR and other services. My general philosophy about this is that CSIR is intended to help people discover software and information that may help them with their research, teaching, etc. We don't produce the software or the mailing list traffic (except for cases like this :-) -- we rely on its existance and just try to help people find and use it. To deal with his points more specifically... Dominic Ryan wrote: > Doesn't this sound a lot like QCPE, but bigger? This, to me, begs the > question, is QCPE now redundant, even in the latest inception on the CCL web > pages? QCPE has a venerable history in our community, and I definitely do not think it is redundant. The problem is that QCPE doesn't meet everyone's needs -- for whatever reasons, some prefer to offer their software from their own web or FTP site or some other archive such as CCL, while others prefer to sell their software. As a result, we end up with scores of sites (including the web sites of commercial vendors) where you might look for software to meet your needs of the moment. How many of these sites do you know of? Are you missing useful software because you don't know the right site to look at, and because no one mentioned it in answer to your query on CCL (or wherever)? This is where CSIR comes in. We want to provide a _virtual_ software repository -- we don't have to hold the software ourselves (though that is an option), we can point you to its source. That source may be QCPE or a commercial vendor or someone's web site. I would expect that if we had QCPE's holdings in our catalog (something I plan to discuss with QCPE and CCL people), we could only increase their business by helping more people find out about the software they offer. The same for any other "repository". We want to offer breadth of information and leave the depth (the software itself) mainly to others. In this way we limit CSIR's scope and therefore the cost to offer this service. (Yes, we can act as a physical archive and will do so as far as resources allow. But if it gets too popular, and we begin to run out of resources we will probably seek collaborators to develop sub-discipline repositories and off-load some of the archive. In fact, CSIR uses a standard data model for its catalog, so even the catalog itself can be distributed and still operate seamlessly, if it becamse necessary or desirable.) > [...description of the AskNPAC Mailing List Archive...] > More direct overlap with the CCL. I would love to see these two > directions sorted out, particularly since $$ are getting put into > both. Once again, we're relying on existing resources, but trying to bring them together and make them easier to find and use. Yes, we archive CCL. We also archive this list and dozens of others. You can find most of this stuff on the Internet somewhere (though not all list owners archive their lists), but where is it? Can you search the archive easily, or do you have to retrieve a series of month-long files by email from a Listserv system and then search them on your own machine? Unles they happen to be hosted by the same site, how easily can you search _all_ the mailing lists which might have information that interests you? I like occasionally to look for interesting threads in a number of newsgroups, but I can't afford the time to process all of the messages I would receive if I actually subscribed -- especially if my interest is a narrow one. CSIR is merely offering a single, uniform point of access to the many lists that are already out there. As far as CCL in particular goes, Jan Labanowski (the proprietor of CCL) and I are very much aware of each others efforts, and have disccussed them in some detail. Quite happily, Jan has received and NSF grant recently to help develop CCL. Not to diminish his work in any way, but it centers around a single list and a single (though broad) topic. CSIR cannot hope to work at that level of detail -- we're trying to bring a wide breadth of information to the community. In due course, I expect we will offer _links_ to many of the things that Jan is developing to help computational chemists who utilize CSIR to locate additional information that may be valuable to them. The efforts are complimentary rather than competetive. It looks like this ended up as a pretty lengthy reply. You can probably understand why I didn't want to do into this detail in the initial announcement. Our Trends in Analytical Chemistry Internet Column also discusses these kinds of questions, in part, and its even longer :-) http://www.elsevier.nl:80/inca/homepage/saa/trac/resource.htm I'm happy to discuss this further or answer other questions. -- David E. Bernholdt | Email: bernhold(a)npac.syr.edu Northeast Parallel Architectures Center | Phone: +1 315 443 3857 111 College Place, Syracuse University | Fax: +1 315 443 1973 Syracuse, NY 13244-4100 | URL: http://www.npac.syr.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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JavaScript
by jas＠laminaria.si.fct.unl.pt 21 Feb '97

21 Feb '97

Does anybody know chemical applications of JavaScript ? Thanks, Joao Aires de Sousa ___________________________________________________________________________ Departamento de Quimica, Faculdade de Ciencias e Tecnologia, Universidade Nova de Lisboa, 2825 Monte da Caparica, Portugal Phone: (351) 1 2954464 ext: 0908, Fax: (351) 1 2948550 WWW: http://www.dq.fct.unl.pt/qoa/jas.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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Re: Announcing: CSIR web service
by ryanmd＠mms.sbphrd.com 21 Feb '97

21 Feb '97

On Feb 21, 4:56pm, David E. Bernholdt wrote: > Subject: Announcing: CSIR web service > I hope you will find this interesting and useful. > > We are pleased to announce a new web-based service... > > Chemistry Software and Information Resources > http://www.csir.org > > CSIR (pronounced caesar) is an information resource for chemistry > software, its development, and its use (in the broadest sense). It > brings together a great deal of information scattered across the > Internet, often hard to find and use, and makes it easily available to > anyone with a web browser. > > CSIR incorporates several major components... > > * Chemistry Software Exchange > > A catalog of commercial and non-commercial software for chemists. Doesn't this sound a lot like QCPE, but bigger? This, to me, begs the question, is QCPE now redundant, even in the latest inception on the CCL web pages? > * AskNPAC Chemistry Mailing List Archive > > Browse or search a large selection of chemistry-related mailing lists > and newsgroups. > > The idea here is to collect in a single place a rather substantial > body of information about chemistry-related software, its use, and > about chemistry in general which is presently widely scattered across > the Internet. In this way, we hope to make it easier to find and use. > > CSIR currently subscribes to and archives more than 80 mailing lists and > Usenet newsgroups of interest to chemists. The archive currently > contains more than 60,000 messages, representing about six months of > traffic. We plan to add "back issues" where we can, as well. You can > browse the archive in a Hypermail-like format, or you can search for > specific information in any combination of mailing lists. Information > is available on all of the lists CSIR subscribes to, and if you're > aware of anything we don't carry we'd love to hear about it. More direct overlap with the CCL. I would love to see these two directions sorted out, particularly since $$ are getting put into both. The money may not come directly from the same pot now, but it won't take long for people to start wondering, I am. -- M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals ryanmd(a)mms.sbphrd.com King of Prussia, PA ----- 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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Announcing: CSIR web service
by David E. Bernholdt 21 Feb '97

21 Feb '97

I hope you will find this interesting and useful. We are pleased to announce a new web-based service... Chemistry Software and Information Resources http://www.csir.org CSIR (pronounced caesar) is an information resource for chemistry software, its development, and its use (in the broadest sense). It brings together a great deal of information scattered across the Internet, often hard to find and use, and makes it easily available to anyone with a web browser. CSIR incorporates several major components... * Chemistry Software Exchange A catalog of commercial and non-commercial software for chemists. Right now we have about 140 software packages cataloged in the repository, and clearly that's just a fraction of what's out there. We'd like to make this "the" resource for anyone looking for chemistry-related software, so we need your help to expand our holdings. If you're a software developer, please "submit" your software to CSIR. If you're a software user, tell us about your favorite packages (with as much contact information as you can provide on the supplier). We'll add it to the catalog. The web pages have forms with the information we need. Also for software developers: we can act as an additional distribution point or archive location for your software. We're developing the capabilities to handle "electronic shrinkwrap" license agreements as well. * AskNPAC Chemistry Mailing List Archive Browse or search a large selection of chemistry-related mailing lists and newsgroups. The idea here is to collect in a single place a rather substantial body of information about chemistry-related software, its use, and about chemistry in general which is presently widely scattered across the Internet. In this way, we hope to make it easier to find and use. CSIR currently subscribes to and archives more than 80 mailing lists and Usenet newsgroups of interest to chemists. The archive currently contains more than 60,000 messages, representing about six months of traffic. We plan to add "back issues" where we can, as well. You can browse the archive in a Hypermail-like format, or you can search for specific information in any combination of mailing lists. Information is available on all of the lists CSIR subscribes to, and if you're aware of anything we don't carry we'd love to hear about it. The CSIR web pages contain more information about the goals and design of the system, but you may also want to read a recent Trends in Analytical Chemistry Internet Column about CISR (http://www.elsevier.nl:80/inca/homepage/saa/trac/resource.htm) CSIR is a free service, brought to you by the Northeast Parallel Architectures Center (http://www.npac.syr.edu) at Syracuse University and the National HPCC Software Exchange (http://www.nhse.org) We welcome your feedback on the service and ideas for improvement. NOTE: If your web browser complains that www.csir.org "does not have a DNS entry" or "was not found" (as opposed to "did not respond"), it may be because the browser was too impatient to wait for the DNS lookup to complete (csir.org is relatively new and probably is not widely cached in DNS servers yet). Often if you try exactly the same URL again, it will be successful. This "trick" applies to many relatively new sites, not just CSIR. -- David E. Bernholdt | Email: bernhold(a)npac.syr.edu Northeast Parallel Architectures Center | Phone: +1 315 443 3857 111 College Place, Syracuse University | Fax: +1 315 443 1973 Syracuse, NY 13244-4100 | URL: http://www.npac.syr.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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ChemSymphony
by Nick Lynch 18 Feb '97

18 Feb '97

Cherwell Scientific are pleased to announce ChemSymphony version 2. ChemSymphony is a platform-independent set of interactive JAVA applets that allows 3-D molecular structures to be easily incorporated into HTML documents. The structures can be manipulated in real time, rendered in a variety of styles, and edited by the user. An evaluation copy and further details are available from our web site: http://www.cherwell.com/cherwell We would like to thank ChemWeb members for beta testing this version of ChemSymphony, and for their continued help. This message is also being posted to the CCL and sci.chem, apologies for any cross postings. If you have any questions about ChemSymphony, please let me know Best wishes Nick --- --- Dr Nick Lynch | e-mail: nick(a)cherwell.com Commissioning Editor | Phone: +44 (0)1865 784812 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com/cherwell --- --- ----- 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: Electronic Chemistry Thesaurus
by dweisgerb＠cas.org 17 Feb '97

17 Feb '97

In response to Omer Casher's request for information about electronic chemistry thesauri on the web, I would like to encourage him and other interested parties to examine the Chemical Abstracts General Subject Index Vocabulary Search Aid on the CAS web site (http://www.cas.org) The search aid can be accessed by clicking on "New and Revised CA Indexing Terms in 1997" on the CAS homepage, and then clicking on the "search aid". The search aid provides alphabetical, hierarchical, and word search access to the terms used in the Chemical Abstracts (CA) general subject index vocabulary. Terms are hyperlinked to broader, narrower, and related terms in the CA index vocabulary; some synonymous terms are also given. Under the hierarchical arrangement, users will find CA index terms arranged in hierarchical relationships to the full set of terms in the vocabulary, similar to that of a thesaurus. While the vocabulary is not yet presented in the form of a full thesaurus, the CA search aid provides access to a wide range of chemical terms arranged in a useful hierarchical fashion. It should be recognized that the terms are those used in CA indexing and therefore they represent only those ideas that are frequently indexed (i.e., not all chemical terms are included). Also, specific chemical substance names are not included. David W. Weisgerber Editor, Chemical Abstracts Service ----- 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: Elemental Discoveries Issue 3
by David Bradley Science Writer 17 Feb '97

17 Feb '97

Just to let you know that the all new Chime aware (hopefully) Elemental Discoveries is now available for viewing. You can use the same URL as before to get to it as this is now the index page: http://homepages.enterprise.net/bradley/elem1.html Please get in touch with comments, suggestions and ideas for inclusion in the next issue. NB My e-mail system can automatically filter out any harsh unwarranted criticism you have been warned! Cheers Dave Bradley -------------------------------------------------------- | David Bradley Science Writer | | Bradley(a)enterprise.net | | Tel/Fax +44 1223 440834 (Intl) | | Tel/Fax 01223 440834 (UK) | | | | http://homepages.enterprise.net/bradley/bradhome.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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Electronic Chemistry Thesaurus
by Omer 12 Feb '97

12 Feb '97

I'm trying to track down an electronic chemistry thesaurus, preferably one that is accessible and searchable via the web. Does anybody have any pointers? Thanks, Omer -- Omer Casher http://www.ch.ic.ac.uk/omer/ Web Mechanic +44 171-594-5795 Department of Chemistry o.casher(a)ic.ac.uk Imperial College, London SW7 2AY ----- 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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Chemical Web Marketing & Technology
by Patrick M. van der Valk 12 Feb '97

12 Feb '97

(this message is cross posted to several mailing lists) We would like to announce the release of a new email based cyberzine: CHEMICAL WEB MARKETING & TECHNOLOGY This newsletter is a combined effort of ChemConnect <http://www.chemconnect.com> and BetaCyte <http://www.betacyte.com>. With this publication we try to focus on improving the online efforts of organizations in the chemical market sector. Although it will be of much interest to webmasters and marketing managers, anybody can subscribe and learn from it. CWM&T is published monthly and covers subjects that range from the use of email and JavaScript, to online advertising and the Chemical Markup Language. Subscription to the cyberzine is free and can be obtained by sending an email to <cwmt(a)chemconnect.com> with in the subject line: subscribe. The WWW edition is available each month at <http://www.betacyte.com/cwmt.shtml> Regards, Patrick M. van der Valk Senior Consultant +---------------------+----------------------------------------+ | | CHEMICAL WEB MARKETING & TECHNOLOGY | | ~~~~~~ | a free Cyberzine for professionals | | (') (') | http://www.betacyte.com/cwmt.shtml | +----.oooO-- (__)--Oooo.---------------------------------------+ | BetaCyte: Internet Consultants for Companies in the Chemical | | Market Sector. http://www.betacyte.com - valk(a)betacyte.com | +--------------------------------------------------------------+ ----- 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: viewing PDB-files in MS Internet Explorer
by Paul May 11 Feb '97

11 Feb '97

Hi, > > > Try RasMol, it will work on any system, and there is a plug in for just > > about every platform,,, There's another viewer called Weblab, available free from www.msi.com which is the Rolls Royce of 3D viewers (for freeware at least). It not only shows 3D structures in any format you care to mention (pdb, mol, etc), it converts 2D line drawings made in Isisdraw, Chemdraw or Chemweb to proper 3D structures(!), and automatically adds hydrogens in the correct stoichiometry and orientation. It also allows you to display the files in many more interesting ways that Rasmol (e.g. ladders and arrows for DNA), and it allows you to *edit the 3D structure* by simply clicking on one of the atoms and deleting it or dragging it to a new position. This is a truly wonderful program, and well worth checking out. 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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