April 1999 - chemweb - imperial.ac.uk

Copyright new policy and invitation, Molecules (ISSN 1420-3049)
by Dr. Shu-Kun Lin 30 Apr '99

30 Apr '99

(Excuse me for sending to multiple mailing lists) The electronic journal Molecules (http://mdpi.org/molecules/, vol.4, 1999) will do the following, in addition to its recognized unique editorial policy, high publication standard, and free online subscription. 1. Starting from June 1999, we will replace the copyright footnote by "(c) 1999 by the authors. Reproduction of this article, by any means, is permitted for noncommercial purposes". I encourage authors to freely distribute by e-mail and store on the internet their pdf file or html file of their Molecules paper. 2. On behalf of the editorial board, I am inviting qualified chemists to serve as editors from all countries. The existing Editorial Board will remain as the advisory board. Because Molecules is a non-profit and high standard journal we plan to share the editorial task among a reasonably large number of editors. Every editor will be responsible for inviting and editorial handling 5 or more papers per year. The communications among the authors, referees and the editors will be on the internet. Please recommend qualified chemists to me or inform me your own interest in this voluntary service. Please provide the full address, e-mail and the website or the brief version of CV. The final decision regarding the acceptance of paper will be made by the Editor-in-Chief in Switzerland. The necessary English corrections, layout and final production will also be managed in Switzerland. Therefore, we are ready to make Molecules a major international journal of experimental chemistry, capable of considering and publishing a very large number of high quality papers. 3. In addition to Molecules' Molbank section (http://mdpi.org/molbank/) of short notes, I will launch two new special sections of "Bioactive Compounds" mini-reviews and "Hazardous Compounds" of safety and accident reports, publishing one short paper for one molecular structure. Looking forward to hearing from you. Shu-Kun Lin Managing Editor Molecules (http://mdpi.org/molecules/) Lin(a)mdpi.org, http://mdpi.org/lin/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Finding out about links to a site
by Dr Mary Masson 30 Apr '99

30 Apr '99

Dear everyone, A few months ago, I found a formula for one of the search engines, probably Alta Vista, which allowed you to find out all the pages that linked to a particular url. I've forgotten what you had to do, and can't seem to find it again. Can anyone help me, please? Mary ---------------------- Dr Mary Masson Academic Co-ordinator Department of Chemistry, University of Aberdeen Meston Walk, Aberdeen AB24 3ue Tel 01224 2729231 m.masson(a)abdn.ac.uk chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month - May
by Paul May 30 Apr '99

30 Apr '99

Hi, May's MOTM is Adrenaline, and has been written by Frank Oellien of Erlangen University in Germany. It is a superb set of pages, using adrenaline as an example molecule to highlight all the excellent VRML 3D molecular visualisation packages that have been developed at Erlangen recently. These include calculating the IR spectrum of the molecule and seeing an animation of the vibrations, calculating the shape of the various molecular orbitals, and getting real-time info about bond angles and atom-atom distances. These work best with a VRML browser like Cosmoplayer, but other versions of the page exist for Chime, Java and plain HTML viewers. Enjoy. http://www2.ccc.uni-erlangen.de/projects/ChemVis/motm/index.html or the MOTM page: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> "When did you last see the statue of a critic or the biography of a committee?" Anonymous graffiti seen in Bristol ------------------------------------------------------------------------- chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Know-Who not just Know-How
by newingto＠kodak.com 26 Apr '99

26 Apr '99

From: Ian Newington Now that we have lots of chemistry resources available on the Web, including journals, patents and databases which can give us a lot of know-how is anyone thinking about the identification of experts in certain fields? In industry there is a great move toward connecting people who have a problem with someone who has expertise in that area and may be able to help. This is often done with a sort of "yellow pages" of the organization. Let's say I'm looking for information about the nitration of a molecule with some very sensitive substituents. When I search the databases it would be great if I got a list (preferably short and in some rank order) of people I could contact with my question - email address as a minimum. I know that the tools to do some, perhaps most, of this are available through many search tools but it not a simple process and requires perhaps a different method of clustering and indexing reactions, not to mention a link with an up-to-date source of contact details. This would seem to be a step further than sending a note out to a mailing list. It is probably easier to address within an organization than globally on the Web but it may lead to being able to answer the real questions we ant answers to and not those we are forced to ask by the current interfaces to chemical information. Ian Newington Kodak European R&D Tel: +44-(0)181-424-4451 FAX: +44-(0)181-424-5788 email: ian_newington(a)kodak.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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www.google.com
by Rzepa, Henry 26 Apr '99

26 Apr '99

From: "Adam Hodgkin" <adamgh(a)dial.pipex.com> >Hello Chemweb > >There is a very interesting new search engine on the block. >Try www.google.com > >I tested it with some obvious search terms (ATP, Sodium Chloride, Wendy >Warr, Henry Rzepa, MDL, ChemWeb etc) and found useful results. > >Particularly handy is the ability to disambiguate (ATP collects lots of >Advanced Technology Programs etc -- but you clear the fog by simply adding >'chemistry' to your search term); AND the coolest feature you can >immediately click on red bars which show the extent to which the page is >cited (hyperlinked from other pages in the google repository). This is a >useful way of ranking importance/relevance/webcentrality. > >The other features of the system are well-explained at the site; but I add >that the designers have put in some very cool and simple design features >which they dont brag about. They style it a 'beta' version, but I am >begining to use it in preference to AltaVista and Excite etc > >I think it will have good special applications for chemistry. > >Adam Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@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. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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CSA Trust 1999 Award
by Janet Ash 23 Apr '99

23 Apr '99

Apologies for multiple postings CHEMICAL STRUCTURE ASSOCIATION TRUST 1999 AWARD The Chemical Structure Association Trust is an internationally recognised Trust established to promote education, research or development in the area of systems and methods for the storage, processing and retrieval of information about chemical structures, reactions and compounds. Applications are invited for the 1999 Chemical Structure Association Trust Award. The Trust is offering an Award of up to two thousand British pounds sterling for the best applicant seeking funds for education or research in chemical information. Anyone working in the field of chemical information research can apply and application can be made for funds to attend a relevant conference, for travel (e.g. to collaborate with another research group) or for hardware or software to assist with the research project. The award is unlikely to be given exclusively for hardware and software. The application should include: 1. A statement of academic qualifications 2. Details of relevant work and a statement of research recently completed by the applicant 3. The purpose for which the award is required. The clarity and relevance of this statement will be crucial in the evaluation of the applicants 4. Letters from two academic references to support the application. Award winners are expected to write a short report, within one year of receiving the money, giving details of how the money was spent. The Trust has previously supported the continuation of research studies in biomedical interactions including molecular recognition processes and drug design; a novel combination of reaction indexing and synthesis planning; clustering of chemical structures for property prediction; and investigation of reaction mechanisms. The work of younger scientists in developing countries has also been made possible in conjunction with some of the awards. Recent award winners, and their areas of research, are as follows: - Marina Molchanova, Zelinsky Institute of Organic Chemistry, Moscow (use of graph theoretical and combinatorial algorithms in structure generation) - Weifan Zheng, University of North Carolina (QSAR and combinatorial chemistry) - Aniko Simon, University of Leeds (chemical literature data extraction) - Eugene Babaev, Moscow State University (computer-assisted synthesis) - Gareth Jones, University of Sheffield (for presentation of paper on genetic algorithms at an ACS National Meeting) - Vladimir Kvasnicka, Slovak Technical University (neural networks for prediction of physiochemical properties) - Rainer Herges, University of Erlangen-Nuernberg (reaction databases and quantum chemistry) Applications must be submitted by 31st July 1999, preferably by e-mail, to the Chairman of the Awards sub-committee, Professor Michael Lynch, at: Michael F Lynch <M.Lynch(a)sheffield.ac.uk> Any postal applications should be sent to: Janet Ash Secretary of the Chemical Structure Association Trust The Roundel Frittenden Cranbrook Kent TN17 2EP UK The Award will be presented at the International Chemical Information Meeting in Annecy in October. Further details about the Trust are given at http://www.chemistry.de/CSA-TRUST/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Re: XML (fwd)
by Paul May 22 Apr '99

22 Apr '99

Hi, > From: Mark Winter <M.Winter(a)Sheffield.ac.uk> > Subject: Re: XML > > HTML is looking to be redefined in terms of XML. > This should not cause panic but in order to make the transition easier there > are some things that you can start doing *now*. In particular change to > lower case for *all* tags and attributes. So <h1> not <H1>. Always terminate > elements: so <p>....</p> (you must include </p>. Always use </li> at end of > <li> elements. Always use quotes for attributes: so height="20" not > height=20. Hmm, some of these shouldn't be a problem, but to make all tags case sensitive and specify that they have to be *lower case* is going to be a major headache. I look after over 200 web pages, with maybe 100+ tags per page, so we're talking about 20,000 tags that are all upper case (since that was the recommendation for HTML). To change them all would be a nightmare - and that's just my sites. Most web sites in the world use upper case for tags, so unless the XML browsers accepted both I could see the entire world's web sites crashing instantly. This isn't a secret ploy by Microsoft is it, to break the internet so they can rebuild it using their systems? ;-) Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> "When did you last see the statue of a critic or the biography of a committee?" Anonymous graffiti seen in Bristol ------------------------------------------------------------------------- chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Nomenclature Database
by G.P.Moss 22 Apr '99

22 Apr '99

Apologies for multiple postings. I hope users have not encountered any difficulties in accessing my nomenclature database. Over Easter the database was moved to a new server but, so long as the current URL is being used, there should have been no observable effect. However a consequence of the change is that not all links via an alias are still working. For some out-of-date URLs a message will alert the user to the change but this is not possible for all permutations. If you have problems do let me know. All URLs should start www.chem.qmw.ac.uk/iupac/ or www.chem.qmw.ac.uk/iubmb/ The URL of each document is given at the start of the home page. Gerry Moss _________________________________________________________________________ Dr GP Moss Telephone: +44 171 775 3262 Department of Chemistry Queen Mary & Westfield College Facsimile: +44 181 981 8745 Mile End Road London E1 4NS, United Kingdom E-mail: g.p.moss(a)qmw.ac.uk World Wide Web server: http://www.chem.qmw.ac.uk/ IUPAC chemical nomenclature data base: http://www.chem.qmw.ac.uk/iupac/ IUBMB biochemical nomenclature data base: http://www.chem.qmw.ac.uk/iubmb/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Re: www.google.com Searches & Royal Society of Chemistry (fwd)
by L.M.D.Cranswick＠dl.ac.uk 22 Apr '99

22 Apr '99

Are the RSC allowing Web-spiders into the site and are major updates submitted to the web-search engines so as to ensure a renewed grab by the spider? Also do the titles of the webpages repeat the name of the organisation as well as the topic of the webpage to enforce the association(?0 If not - it is not surprising that little comes up on the RSC(?). >From Month to month - spiders can be 20 to 75% of downloads to the academic domain I would after. Which is good - this means (in theory) the info can be easy to find on the search engines. http://www.ccp14.ac.uk (At least for the tests I have tried) However: Be wary though that the search engines that search search engines can be perturbed. For instance, if you only submit to Alta-Vista - this is only one search engine that gives the hit that when averaged out - may hide in the noise despite it being spot on with the keywords. Due to recently releasing some Oral talk notes on the web - I have had a chance to test this out. One of the talks being about Phase Identification using Powder X-ray Diffraction. A quite specialised topic. This was submitted to Altavista and searching there on Phase Identification did gives it the top of the list http://www.altavista.com/ (however today - it looks like it is hidden in the noise so these things could be very time dependent on how recent a spider crawl was done or other parameters inside the systems) But try the normally excellent search engines like www.infind.com (when it was top of the list at Altavista) gave nothing on the hit. --- Not sure if clear conclusions can be given but the relevance of hits with search engines seem to fluctuate. I am wondering if they are updating the indexing enough or additional information puts too much noise into the system that takes a while to clear up? in the case of www.infind.com - it used to be top notch for "relevant" hits - but seems to be fluctuating lately such that www.google.com is presently doing a better general job. of course this may vary depending on the type of search being requested. Lachlan. > Hello Chemweb( Com & Imperial varieties), > I liked the information from Adam Hodgkin > and used Google to demonstrate search engines to a student - the results were quite nice > ( some peculiar results found - as usual- but easily sorted )- but when my own "name" and > "chemistry" were input I was surprised to find so little reference to the Royal Society > of Chemistry ( my top hits were from ChemWeb.com and the Chemical Structure Association - > full marks to them !!). Perhaps the RSC would like to comment - they are THE Professional > organisation for chemists - particularly in view of adverse comments (not from me) on > other aspects of their efforts , previously circulated via this list. Perhaps they or the > Royal Society should sponsor a chemistry (science) biased search engine we could all be > happy with. > On a related matter, I recently received an information leaflet about the RSC's Library > & Information Centre. I liked the idea of using their CD-Roms and possibly doing on-line > searches myself(preferably using CAS Sci-Finder) but was told access is only available > from London. This is a poor service for the majority of members not located near London, > it explains why I have never made use of this facility in 30 years of active chemistry, > and with modern IT there is very little excuse for it. > I will forward this email( & FAX a copy to the editor of Chemistry in Britain just in > case) perhaps he might include it in the "Comments feature" of Chemistry in Britain for > those members not served by ChemWeb list. > Bernard. > > On Wed, 7 Apr 1999 11:38:55 +0100 "Rzepa, Henry" <h.rzepa(a)ic.ac.uk> wrote: > > > > > From: "Adam Hodgkin" <adamgh(a)dial.pipex.com> > > > > >Hello Chemweb > > > > > >There is a very interesting new search engine on the block. > > >Try www.google.com > > > > > >I tested it with some obvious search terms (ATP, Sodium Chloride, Wendy > > >Warr, Henry Rzepa, MDL, ChemWeb etc) and found useful results. > > > > > >Particularly handy is the ability to disambiguate (ATP collects lots of > > >Advanced Technology Programs etc -- but you clear the fog by simply adding > > >'chemistry' to your search term); AND the coolest feature you can > > >immediately click on red bars which show the extent to which the page is > > >cited (hyperlinked from other pages in the google repository). This is a > > >useful way of ranking importance/relevance/webcentrality. > > > > > >The other features of the system are well-explained at the site; but I add > > >that the designers have put in some very cool and simple design features > > >which they dont brag about. They style it a 'beta' version, but I am > > >begining to use it in preference to AltaVista and Excite etc > > > > > >I think it will have good special applications for chemistry. > > > > > >Adam > > > > > > Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; > > mailto:rzepa@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. > > To post to list: mailto:chemweb@ic.ac.uk > > Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ > > To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; > > (un)subscribe chemweb > > List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk) > > ---------------------- > Dr. B. Blessington > Pharmaceutical Chemistry Dept., > Bradford University. > Bradford BD7 1DP. U.K. > > email: b.blessington(a)bradford.ac.uk > tel: 44 (0) 1274 234704 > WWW: http://www.student.brad.ac.uk/bblessin/ > > > chemweb: A list for Chemical Applications of the Internet. > To post to list: mailto:chemweb@ic.ac.uk > Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ > To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; > (un)subscribe chemweb > List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk) > -- Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: l.cranswick(a)dl.ac.uk Ext: 3703 Room C14 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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ENTROPY (ISSN 1099-4300) first issue published
by Shu-Kun Lin 12 Apr '99

12 Apr '99

As a chemist, I would like to publish more papers in my ENTROPY journal. The first issue of a new electronic journal ENTROPY (ISSN 1099-4300), Vol. 1 Issue 1 (March 1999) pages 1-8 has been released on 6 April 1999. You may read the papers at the http://www.mdpi.org/entropy/list99.htm#new website. For a period of 1 month, you may use temporary User ID: entropy Password: entropyj for you to download and read any password protected papers at the http://www.mdpi.org/entropy/ website. For long run, please obtain from entropy(a)mdpi.org a unique userID and password for free access. We have several accepted papers listed at the http://www.mdpi.org/entropy/accepted.htm website, to be published in the following issues. We have two Nobel Prize winners on the Editorial Board of ENTROPY. All the papers are peer reviewed. If you have any comments on the published paper(s), please provide it by sending to the entropy mailing list at the http://www.mdpi.org/entropy/entropyweb/mailing.htm website, or publish in the column of "Letters to the Editor". Please contribute papers. Sincerely, Shu-Kun Lin E-mail: lin(a)mdpi.org URL: http://mdpi.org/lin/ --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland http://www.mdpi.org/ E-mail lin(a)mdpi.org Tel. +41 79 322 3379, Fax +41 61 302 8918 -------------------------------------------------------- chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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