February 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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Re: JavaScript
by Nikodem Miranowicz 05 Mar '97

05 Mar '97

>Does anybody know chemical applications of JavaScript ? >Thanks, > If you take a look at http://www.chem.cmu.edu/djsoft/java/index.html you will find some Java Applets: (Spectroscopic Simulator, Statistical Mechanics, Simulator, The Periodic Table, Data Fitting, Particle in a Box, Money Flow Graph). Try also http://yip5.chem.wfu.edu/yip/organic/nt.html where you will probably find some more applets (Acid Base Titration-Interactive Weak Acid Strong Base Titration Simulation 1 - 3 ) as well as Shockwave apps. good luck Nikodem Miranowicz ************************************************************************** * * * mgr Nikodem Miranowicz * * * * Mailto:nmiran@chem.amu.edu.pl * * http://chem.amu.edu.pl/~nmiran/ * * * ************************************************************************** * Zaklad Dydaktyki Chemii * Laboratory of Chemical Education * * Wydzial Chemii * Institute of Chemistry * * Uniwersytet im.A.Mickiewicza * Adam Mickiewicz University * * Ul.Grunwaldzka 6, Poznan * Ul.Grunwaldzka 6, Poznan, Poland * ************************************************************************** * * * tel 48 (61) 699-181 ext.379 fax 48 (61) 658-008 * * * ************************************************************************** ----- 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: Chemical Structure Association
by Bernard Blessington 28 Feb '97

28 Feb '97

On Wed, 26 Feb 1997 08:22:44 GMT Janet Ash <ash(a)euronet.nl> wrote: > > This message has already been sent to ChemInd list and is now further posted > to several lists - apologies for duplication. > > > INTERNET WORKSHOP > > In the recent Chemical Structure Association Newsletter, and on the new CSA > Web site at > > http://www.chem-structure.org > > details are given about a 2-day Internet Workshop at the University of > Sheffield, on 10th and 11th April.... > The cost is 85 pounds per day, but there is a reduction of 10 pounds > per day for CSA and RSC-CIG members and a further reduction of 10 pounds per > day if you book before 1st March. > > > Janet Ash > Chairman CSA > > ------------------------------------------- > Janet Ash > Herengracht 14E > 1015 BK Amsterdam > The Netherlands > Tel/Fax: +31 20 6269610 > e-mail: ash(a)euronet.nl > or 100547.562(a)compuserve.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) > I appreciate that information about meetings is a perfectly valid topic for this list. However I'm surprised that the Chemical Structure Association, in particular, is still relying on such local meetings. Should they not be leading the way ?? - and organising electronic WWW conferences ?? Computerised Chemical Structure tools have advanced enormously in recent years( many excellent examples are free to educational & individual users) and the subject is the legitimate concern of ALL levels of chemistry - Schools, Undergraduate and Postgraduate Universities and colleges etc as well as the traditional and wealthy Industry members. Many of these groups can afford neither the time nor the money for meetings costing �200 plus travel expenses. I would have thought the CSA could immediately widen its potential membership/interest by organising such international/wideranging/inexpensive and convenient electronic conferences. Accessing the Web is no big deal- a free beer or coffee at your local college or cyber-cafe would guarantee friendly help- and the ability to read guides, summaries,papers and listen-into or even enter-into discussion from many countries would be a true and great introduction to Chemistry Networking. Any comments ?? Bernard ---------------------- Dr.Bernard Blessington . Bradford University . Dept. of Pharmaceutical Chemistry. Bradford BD7 1DP, England. Tel +44 (0) 1274 384704 FAX +44 (0) 1274 305340 e mail - b.blessington(a)bradford.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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"Chemistry Images"
by Julianne M. Braun 28 Feb '97

28 Feb '97

Thought this might be of interest as a possible source of information on videos & CD-ROMS for teaching. Haven't checked it out myself, so don't know if there are any reviews or just sort of an index. Julianne >------- Forwarded Message Follows ------- >Subject: "Chemistry Images" >To: trg(a)soton.ac.uk >Date: Fri, 28 Feb 1997 13:29:27 +0000 (GMT) >From: "A.J.Rest" <A.J.Rest(a)soton.ac.uk> > > >VIDEOS FOR TEACHING CHEMISTRY AND CHEMISTRY-RELATED >TOPICS > >A database, "Chemistry Images" prepared by the Chemistry Video >Consortium comprising titles and abstracts for VHS tapes, laser discs >and CD ROMs applicable to University and "A" Level students was launched >on the WWW site of the Royal Society of Chemistry today, 28th February. >The database provides detailed information about video clips which could >be relevant to lectures, practicals, self-paced learning(local and >distance), and training/retraining. > >"Chemistry Images" can be accessed via the WWW page of the Royal >Society of Chemistry: http://chemistry.rsc.org/rsc/chem_img.htm or via >the WWW page of the Chemistry Video Consortium at the University of >Southampton: http://www.soton.ac.uk/~chemweb/ajrvideo > >Best regards. > >Tony > ----- 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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MOTM
by Paul May 28 Feb '97

28 Feb '97

Hi, The March Molecule of the Month is t-AlF3, and has been contributed by Armel Le Bain of the University of Lemans, in France. t-AlF3 is interesting because it has a novel structure: it is the first example discovered of a crystal structure with an AB3 framework of AB6 octahedra connected exclusively by corners. The MOTM page is presented in normal, Chime-enhanced, and VRML formats, and can be found from the MOTM page at: 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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(Fwd) "Chemistry Images"
by Trevor Gilson 28 Feb '97

28 Feb '97

------- Forwarded Message Follows ------- Subject: "Chemistry Images" To: trg(a)soton.ac.uk Date: Fri, 28 Feb 1997 13:29:27 +0000 (GMT) From: "A.J.Rest" <A.J.Rest(a)soton.ac.uk> VIDEOS FOR TEACHING CHEMISTRY AND CHEMISTRY-RELATED TOPICS A database, "Chemistry Images" prepared by the Chemistry Video Consortium comprising titles and abstracts for VHS tapes, laser discs and CD ROMs applicable to University and "A" Level students was launched on the WWW site of the Royal Society of Chemistry today, 28th February. The database provides detailed information about video clips which could be relevant to lectures, practicals, self-paced learning(local and distance), and training/retraining. "Chemistry Images" can be accessed via the WWW page of the Royal Society of Chemistry: http://chemistry.rsc.org/rsc/chem_img.htm or via the WWW page of the Chemistry Video Consortium at the University of Southampton: http://www.soton.ac.uk/~chemweb/ajrvideo Best regards. Tony ----- 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 Dissertations and Theses (long)
by Rzepa, Henry 28 Feb '97

28 Feb '97

ELECTRONIC THESES AND DISSERTATIONS The following material presents a conundrum for perusal and comment by all of those concerned about the future of Electronic Publishing and its relevance to Chemistry. It deals with the electronic publishing of theses and dissertations. This Forum started when Ray Dessy of Virginia Tech E-mailed me for advice, asking several questions related to this matter. The subject has so many ramifications that I asked him to provide a fuller background to nucleate the Forum. That background, and his original questions appear below. I apologize for the unusual length, but it seemed better to consolidate the comments than to send them out separately. In particular, I would wish to highlight the fact that Chemists will need to be pro-active in promoting their interests, rather than accepting possibly inappropriate standards derived from non-chemical areas. Henry Rzepa h.rzepa(a)ic.ac.uk -------------------------------------------------------------------------------- ----- >"The Future is a Foreign Country; They Do Things Differently There"; >but it is not immediately obvious how to handle the interlocking, >conflicting goals that are occurring there. This discussion starts >with (1) published guidelines for the Electronic Theses and >Dissertations Project (ETD) at Virginia Tech initiated on 1 January >of 1997. The ETD Project is championed by Professor Ed Fox, Computer >Science Department, fox(a)vt.edu . Some 20 other Universities may use >the ETD site as a repository in this nascent consortium. The ETD >requirements are followed by opinions from (2) a journal editor, and >(3, 4) two faculty. The conflict between the various goals of these >parties led to a compromise for submission which involves potential >escrowing of material, and the preliminary form of that option is >included (5). Also appended (6) is a recent Press Announcement by >University Microfilms International (UMI), which has announced its >own electronic distribution program. Finally, the original dialogue >between Dessy and Rzepa (7) poses some interesting questions to Forum >participants. > Ray Dessy > Chemistry Department > Virginia Tech > rdessy(a)chemserver.chem.vt.edu > >********************************************************************* >THE UNIVERSITY VIEW > >THE FOLLOWING ARE EXCERPTS FROM THE ETD GUIDELINES AT VIRGINIA TECH > >http://etd.vt.edu/etd/ > >--------------------------------------------------------------------- > >Preparing an Electronic Thesis or Dissertation (ETD) involves only >three steps: > >(1) Prepare your thesis or dissertation in any word processor. >(2) Use the Adobe PDFWriter printer driver or Adobe Acrobat Distiller > software to generate a PDF file. >(3) Use Adobe Acrobat Exchange to view the document, add bookmarks, > and link external multimedia objects. > >THEN SIGN THE FOLLOWING STATEMENT: > >COPYRIGHT STATEMENT >I hereby grant to Virginia Tech or its agents the right to archive >and display my thesis or dissertation in whole or in part in the >University Libraries in all forms of media, now or hereafter known. I >retain all proprietary rights, such as patent rights. I also retain >the right to use in future works (such as articles or books) all or >part of this thesis or dissertation. > ___________________ > name, date > > >Here is the current list of file formats we accept thus far. > >Thesis Body > PDF > DVI > ETD-ML > >Text > ASCII (.txt) > SGML > -- Note: We recommend Unicode for non-Roman characters. > >Images > PDF (.pdf) > -- use Type I PostScript fonts > JPEG (.jpg) > CompuServe GIF (.gif) > TIFF following version 6.0 or later, including CCITT G4 (.tif) > CGM Computer Graphics Metafile (.cgm) > PhotoCD > -- Note: We recommend a minimum of 600 dpi resolution for images > of pages with text. > >Video > MPEG (i.e., MPEG-1, MPEG-2) (.mpg) > QuickTime - Apple (.mov) > Audio Video Interleaved - Microsoft (.avi) > >Audio > MPEG-2 > CD-DA > CD-ROM/XA (A or B or C) > AIF (.aif) > SND (.snd) > WAV (.wav) > MIDI (with timing information) (.midi) > >Authoring > Authorware > Director (MMM, PICS) > >Special > Spreadsheet - Excel (.xcl) > AutoCAD (.dxf) > >Referring > "handles" as URNs (URLs don't last very long), ISBN, ISSN > >********************************************************************* > >A JOURNAL EDITOR'S VIEW > (E-mail to Prof. Fox, February 1997) > >(An) "important issue from the point of view of journal editors .. >has been the question of prior publication of work and how that >affects our willingness to accept papers. The JACS guidelines, and I >believe those of most of the other ACS journals, are clear on this >point. Our guide to authors can be accessed on the WWW at: > > http://pubs.acs.org/journals/jacsat/index.html > >As stated in the Notice to Authors of Papers, submission of a >manuscript to the Journal implies that the work reported therein has >not received prior publication and is not under consideration for >publication elsewhere in any medium, including electronic journals >and computer data bases of a public nature. The editors >and the advisory board have established a policy that any material >that is posted in electronic conferences or on WWW pages or in >news-groups will be considered as published in that form, in the same >way as if that work had been submitted or published in a print >medium. > >Thus the publication of work in a dissertation on the WWW before it >has gone through peer review and is published in our journal would be >considered as prior publication of that work and hence not >publishable in the journal." > Allen Bard Editor > Professor of Chemistry J. Am. Chem. Soc. > Univ. of Texas, Austin > >********************************************************************* > >A DEPARTMENT HEAD'S VIEW > (quoted from meeting statement, February 1997) > >"The academic chemical research enterprise differs from many in the >University. The ideas behind the work originate completely with the >Chair of the Dissertation Committee. Usually the work is funded by >an outside source who reviewed a proposal from the (mentor). Because >of the complexity of many proposals a student's dissertation will >only be a fragment of the study, and not a complete solution. More >work, perhaps another dissertation or two, is needed to complete a >project. A premature release of information would seriously >compromise the success of the project by preventing peer-reviewed >publication and, in the case of patentable work, providing >competitors with preliminary results. >....dissertations from the Department of Chemistry should not be >placed on the Web without the approval of the Chair of the >Dissertation Committee." > Rich Gandour > Professor and Head > Department of Chemistry > Virginia Tech > gandour(a)vt.edu > >********************************************************************* > >A RESEARCHER'S VIEW > (quoted from E-mail to Chemistry Faculty, February 1997) > >"I think the premature disclosure issue is a major one. The vast >majority of student theses ... contain preliminary observations that >form the keys to future student projects, future grant proposals, >future papers, and future patents. Recognizing these observations >... and acting upon them generally takes a long time. A new student >picking up a project takes a year to train. It takes 9-12 months >from the date of submission of a grant proposal in which the >observations are reported to the receipt of funds (if you get funded >the first time around). Having people being able to take advantage >of your work by simply surfing the net with a few key-words means we >are cutting our own throats if we put any unpublished data in our >student's electronic theses." > Peter Kennelly > Assoc. Prof. > Biochemistry Department > Virginia Tech > pjkennel(a)vt.edu > >****************************************************************** > >AN ESCROWED COMPROMISE > (draft submitted to Chemistry Department, February 1997) > >DOCUMENT STATUS (to be completed by Chair of Dissertation Committee) > >1.___ Release entire work immediately world wide. > >2.___ Release entire work for Virginia Tech access only and release > world wide after 12 months. > >3.___ Hold entire work for one year for patent or proprietary > purposes. > >4.___ Hold chapter ___ > ___ Not to be released at all, or > ___ only release for Virginia Tech access, or > ___ until notified by __________ re publication in _______ > >****************************************************************** > >DISSERTATIONS GOING ELECTRONIC AT UMI > (Press Release, February 1997) > >Masters Theses and Doctoral Dissertations to Be Published and >Available in Digital Format > > >ANN ARBOR, MICHIGAN - UMI, a Bell & Howell company (NYSE: BHW), >today announced the development of a unique digital library of >Doctoral dissertations and Masters theses that will be accessible by >the second quarter of this year. > >The new digital library, known as ProQuest Digital Dissertations, >will be created from electronically submitted material as well as >from UMI's conversion of traditional paper-based dissertations into >digital format. ProQuest Digital Dissertations will be accessible >initially on the World Wide Web (http://wwwlib.umi.com/) and in the >future through UMI's online information system, ProQuest Direct. > >UMI is the world's foremost publisher of doctoral dissertations, >annually publishing more than 90 percent of all dissertations >submitted from accredited institutions of higher >learning in North America as well as from many colleges and >universities in Europe and Asia. UMI's dissertation database, amassed >over the past 60 years, totals nearly 1.4 million titles, beginning >with the first U.S. dissertation accepted by a university (Yale) in >1861. > > >A New Tool for Colleges and Universities > >Bonnie Lawlor, Senior Vice President and General Manager of the >Academic, Public and Government Library Division, said, "The digital >revolution and the rapid rise of electronic publishing have changed >the needs of virtually everyone in academia. Today's students are >computer literate and technology facilitates innovation in the >presentation of their research results. UMI wants to encourage >innovation and ProQuest Digital Dissertations will give colleges and >universities a new tool they and their students can use as digital >publishing becomes increasingly commonplace." > > >"An Indispensable Asset" > >Noting that many colleges and universities are still formulating >policies and procedures for electronic publishing of dissertations >and theses, Lawlor said, "UMI's guidelines for the submission of >electronic material for inclusion in ProQuest Digital Dissertations >will help these institutions in their endeavors and will be an >indispensable asset, not only for colleges and universities, but for >authors and researchers as well." > > >Other Benefits > >Lawlor said ProQuest Digital Dissertations will also offer colleges >and universities a stable publishing environment where costs and >procedures are known well in advance. "Digital Dissertations will >enable colleges and universities to gradually migrate toward >electronic publishing as their budgets allow," she said. "It will >also provide a level playing field for all institutions, regardless >of their electronic publishing capabilities." > > >No Pre-conditions for Electronic Access > >"There is no requirement," she emphasized, "that dissertations or >masters theses be submitted electronically in order to be accessed >electronically." > >UMI will continue accepting print copies of theses and dissertations >and will begin converting these to Adobe PDF (Portable Document >Format) starting with 1997 titles. A permanent microfilm archive will >continue to support the new digital library. > >Institutions can submit theses and dissertations from students >electronically via floppy disk, CD-ROM or a networked server. >Instructions and guidelines for submitting documents electronically >are provided in detail at http://wwwlib.umi.com/solutions/. > > >Other Value-Added Services > >Institutions submitting theses and dissertations to UMI will receive >free Web access to all documents they submit for publication. In >addition, UMI will provide free Web access to the most current three >months of citations and abstracts to all dissertations and theses >listed in the dissertations abstracts database. > > >Web Links > >UMI will also provide participating institutions with an Internet >address, or Uniform Resource Locator (URL) which instructors and >students can use to point to a listing of an institution's current >dissertations and theses that have been published by UMI. > >Colleges and universities may use these URLs to promote recently >completed research by their students. The citations with abstracts >will be available for the most recent 12 month period and will be >updated monthly. If an instructor, student or researcher wants to >order the full text of a dissertation or thesis, the ability to order >online will be available through Dissertation Express. > > >******************************************************************** > >SOME QUESTIONS AND ANSWERS > >Date sent: Sat, 22 Feb 1996 09:13:12 +0000 >To: "RAY DESSY" <rdessy(a)chemserver.chem.vt.edu> >From: "Rzepa, Henry" <h.rzepa(a)ic.ac.uk> >Subject: Re: ELECTRONIC THESES AND DISSERTATION PROJECTS > > >> Henry, many of our organic folk are concerned >> about the currentness, and future scalability of the products, >> as well as the technical, legal and ethical matters involved. > >They are correct to be very very concerned > >>(1) How soon will we see older material becoming difficult >> to read based on these formats? > >Normally done as image maps. Take Elsevier. They have a history of >"camera ready" ms. Now they are having to scan these, and insert PDF >bitmaps, which are completely un-indexable, and achieve NO >IMPROVEMENT over the paper original! > >>(2) How well are MicroSoft and other vendors tracking things like >> you and the OMF, for example, are creating? > >They want to impose their own solutions. > >>(3) What do you think about PDF format? > >Temporary > >>(4) How would you have suggested handling static and dynamic >> molecular imaging? > >The MIME project showed the way, CORBAChem, CML etc are the way >forward. > >>(5) Would you have chosen other standards for Chemistry? > >Yes (eg CML) > >>Any opinions on the escrow solution would be deeply appreciated. > >>Steve Heller has suggested that Universities should be the >>publishers of the future. The actions of Virginia Tech and UMI seem >>to suggest that we are seeing the first skirmishes in the struggle. > cf. http://www.elsevier.nl:80/inca/homepage/saa/trac/heller3.htm >------------------------------------------------------ > >Dear Ray, > >Your questions are quite the most profound and important ones I have >seen in a very long time. > >My initial reaction is that this sort of thing demands a great level >of consultation. We have thought deeply about how to do it for >chemistry in regard to electronic journals, and my overall feeling >must be that its non-trivial, must be handled by experts and >chemists, and is not ready for graduate use yet, or probably in the >next 2-3 years. > >The basic issue is whether to track "page fidelity" so that the >documents produced are legally as watertight as they can be, or >whether to track "content fidelity" so that the documents can be >re-used by any chemist reading them with no risk of error >introduction or ambiguity. To my mind, the two approaches are still >divergent; PDF representing one, SGML the other. Our approach is to >create the content in SGML, and to convert as necessary to either >PDF, or HTML etc as required. Put simply, the existing "scientific >publishing" SGML DTD (12083) is far from satisfactory from the point >of view of content, and it will be several years before this problem >is properly solved. > >I have just finished editing the ECHET96 conference, and as it turns >out, that is an excellent example of the problems facing a >dissertation writer. We sweated blood to extract "live" chemistry >from the 4000 or so organic structure diagrams contained therein. >Optical image recognition on the bit-map images was a failure; we >encoded them by hand. Why did we bother? To allow people to access >the "live" chemical content. A "dead" PDF file would probably have >served as a historical document, but would not have created a tool >for use by subsequent chemists. > >This is a not trivial problem; the majority of chemical publishers >acknowledge that their experiments with PDF are interim solutions, >driven by market pressures. In any case, almost all of them are >retaining the SGML databases, so that they can dig themselves out of >the PDF hole if need be. > >I have to ask why the graduate school want electronic copy? If its >for "page fidelity", then paper does a pretty good job! If its to >enfranchise and enable the content for future generations, then for >chemists, chemical solutions must be adopted, not generic ones. >Perhaps its to enable indexing? But chemistry is notoriously >difficult to index unless the molecular content is retained. For >example, take a look at http://www.venus.co.uk/omf/cml/ as a >mechanism for say writing a chemical dissertation. That would achieve >what we want, but its a little way away from being the sort of >environment which you could give to a grad student and let them get >on with it. > >I could write much more. Perhaps I should by expressing my feeling >is that if chemists accept the imposition of "page fidelity" driven >standards, then we will be going down what could turn out to be an >expensive cul-de-sac to reverse out of. If its done, it MUST be done >in a way that benefits chemists, and not some faceless mandarin with >a lawyer by their side. > >******************************************************************** >INPUT TO THESE VARIOUS MATTERS ARE WELCOMED FROM FORUM PARTICIPANTS >Ray Dessy Chemistry Department 0212 >540-231-5842 Virginia Tech >fax 540-231-3255 Blacksburg, VA 24061 >rdessy(a)chemserver.chem.vt.edu > 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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Chemical Structure Association
by Janet Ash 26 Feb '97

26 Feb '97

This message has already been sent to ChemInd list and is now further posted to several lists - apologies for duplication. INTERNET WORKSHOP In the recent Chemical Structure Association Newsletter, and on the new CSA Web site at http://www.chem-structure.org details are given about a 2-day Internet Workshop at the University of Sheffield, on 10th and 11th April. Unfortunately, the contact telephone number for Andrew Poirrette is incorrect and should be +44 (0) 114 - 222 2650. Please inform anyone you know who may be interested in attending the Workshop. The first day is a general introduction for people who are not familiar with Internet, and the second day will cover Chemistry Resources on the Internet, and writing Web pages. Anyone can attend just one, or both, days. The cost is 85 pounds per day, but there is a reduction of 10 pounds per day for CSA and RSC-CIG members and a further reduction of 10 pounds per day if you book before 1st March. We would like to invite you to visit the CSA Web site, which contains the main articles in the current Newsletter and the previous 1996 Newsletter. If you are not already a member of the CSA and are interested in joining the Association, there is a membership application form on the Web site. Please let me know if you would like to see a printed copy of the Newsletter. Janet Ash Chairman CSA ------------------------------------------- Janet Ash Herengracht 14E 1015 BK Amsterdam The Netherlands Tel/Fax: +31 20 6269610 e-mail: ash(a)euronet.nl or 100547.562(a)compuserve.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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Help with compounds
by John C. 25 Feb '97

25 Feb '97

Dear Chemweb members: I'm not sure if this is the right listserv for this question, but here it goes (if you know of a more appropriate listserv please let me know). I have some laboratory analytical data that shows the presence of thiobispropane and methylthiopropane in a soil sample. I can't find any information about these compounds. Does anyone know what these compounds are and what they're used for? Many thanks in advance, John ps 1,1'- thiobispropane cross references with propyl sulfide in the Merck Index but I have thiobispropane (without the 1,1'-). John W. Christensen, Jr. Environmental Project Manager/Hydrogeologist EnviroSearch International 844 South 200 East Salt Lake City, Utah 84111 USA Tel: (801) 532-1717 Fax: (801) 532-1777 Email: dogtubs(a)xmission.com All statements represent the author's opinions, and do not represent the opinions or policies of any company or institution. ----- 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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AccuModel v1.1 with ISIS/Draw Add-in, available to download for evaluation
by Willie Cui 25 Feb '97

25 Feb '97

(This message is being simultaneously posted to several lists; please forgive any duplicate messages. And please forward to any list you feel may be interested.) We have place the fully functional demo of AccuModel 1.1 for Windows 95 & NT up on our WWW site. AccuModel is the most intuitive and accurate program for the construction of 3D molecular structures, using the MM3 force field, and operating on PC and PowerMac. This new version is a significant upgrade with many added features and improvements. Among them, · AccuModel as ISIS/Draw and ISIS/base Add-in that completely eliminate the barrier between 2D and 3D chemical information. · Better and faster graphics. · Automated checking and optimization after 2D to 3D conversion. · Improve the calculation of pi-system and bond angle bending energy. · Correction of the geometry of the building fragments involving sulfur atoms. · Added warning and parameter quality report when non-MM3 parameter is used. · Added a switch function to enable the easy change of stereo chemistry You can download this fully functional program for 30 days free evaluation. http://www.microsimulations.com/download.html The user guide in the format of Microsoft Word can also be downloaded fromt the same page. The price of AccuModel: $499. Discount: 25% for Government Lab. 50% for faculty, and 80% for student. Enjoy! -- Willie Cui voice: 201-512-0486 MicroSimulations fax: 201-512-0489 478 Green Mountain Road email: info(a)microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.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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