Re 3D viewing, I have found the page
http://www.ddd.com/marketsfor3d/mar_main_frm.htm
is a useful summary of terms etc.
--
Henry Rzepa. Imperial College, Chemistry Dept.
+44 0778 626 8220 +44 020 7594 5804 (Fax)
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On more directly Web related matters, two sessions at the ACS had relevance,
one on XML in Chemistry, and another on "The Scientific Article in the digital
World". As it happens these CINF sessions also had counterparts in the
COMP sections (indicating again the absurdity of trying to separation of
modelling from informatics).
The XML session included presentations from Peter Murray-Rust and
myself (mine at http://www.ch.ic.ac.uk/rzepa/talks/acs03/ ) on the
family of CML languages and the "road plan" for them. Apart from
(passionate!) pleas for opendata, opensource, openservices I noted
"beyond the article" developments and "beyond the browser" alerting
services based on RDF-based metadata.
Elsewhere, ThermoML was presented as a physicochemical markup
XML language and in the COMP division Jesus Castagnetto
talked about the metalloprotein database (MDB) and how XML
is being used there. The talk should appear at http://metallo.scripps.edu/talks/
in due course. I was very impressed not only with what these guys are doing
but the incredible momentum being generated in bioinformatics compared to
chemistry. This latter talk was attended by perhaps 20 people; at a bioinformatics
conference I feel 200+ would easily have been there. Its a mystery why
chemistry continues to be dominated by a small number of (mostly commercial)
providers who "move at the speed the market will bear", which in the
case of chemistry continues to be defined as "slowly". The Biogrid/Bio-ontology
movements continue to pave the way and put the chemistry community in this
area to shame!
Regarding the future of the "article", Steve Bachrach made an interesting point
that finally an ACS journal has appeared with "supplemental information"
comprising Web-activated 3D coordinates (eg. chime) some 9 years after the
technology was demonstrated. The RSC by the way did this 8 years ago, in
1995! What is apparent is that "guided data capture" at the authoring point
is coming, and that writing an article, or at very least the supplemental information
for such, will benefit from an increasing variety of publisher and opensource
tools. for example, with M$ Word V 11 coming out soon and being fully XML
compliant, and with tools such as OpenOffice also so, along with opensource
editors supporting XML and CML, I feel there are grounds for optimism that
the "article" and what lies beyond it (see above) is now reinventing itself apace.
Can I indulge in just one piece of "real chemistry". Paul Schleyer appears to
have resolved one interesting and controversial aspect of aromaticity, ie that
aromatic compounds show no bond localisation for annulenes up to around [22].
The X-ray structure of eg [18] annulene indeed shows the bonds to be the same
length, to some a fundamental of aromaticity. well, Paul presented very convincing
evidence that the structure of [18] annulene is wrong, it being effectively twinned
with two superimposed alternating forms. Paul estimates the bond localisation
starts at [14] annulene.
--
Henry Rzepa.
+44 (0870) 132 3747 (eFax)
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK.
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Its been a few years since I did one of these reports from an ACS
meeting, but one item in particular caught my (and a lot of other ) eyes.
CAChe were displaying LCD panel monitors which display true 3D images
WITHOUT any need for glasses. The technology apparently comes in four
flavours, each vying for market, which is a good omen for costs, which are
expected to come spiraling down over the next 12 months.
The largest display is a 40" (@$17,000), a 20" (@ around $8000) and most
interestingly, a laptop to be released later this year. The effects were remarkable,
although the depth of stereo vision is probably not (yet) as impressive as dedicated
Crystaleyes systems
Currently, it does need software drivers (openGL) and so specific software
must be enabled. The CAChe software is so, and I gather a Powerpoint
enabled 3D display is on the cards; I argued for enabling the Weh browser,
perhaps Mozilla/Netscape will do it?
>From what we saw, and with the predictions, it does seem that any serious
molecular modeller or anyone interested in the 3D properties of molecules
will be buying themselves these 3D LCD panels routinely in a years time
or so!
Apparently, a demonstration might be on the cards at Heathrow Airport on April
24. Anyone who is seriously interested in attending should contact
Magda Karabon for free registration at + 48 12 429 43 45 or <mailto:ccs@fqspl.com.pl>ccs(a)fqspl.com.pl
--
Henry Rzepa.
+44 (0870) 132 3747 (eFax)
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK.
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Dear All,
I am developing a freeware database of chemical structures for use in
schools teaching International Baccalaureate. The program ties together
some information relating to the medicines and drugs IB Chemistry option.
I'm using the Accelrys 3D viewer VB .ocx control, which is acts as an
enhanced Rasmol, but I cannot find a freely available 2D chemical structure
.ocx control. Can anyone advise?
Best wishes,
Keith
---------------------------------------------------------------------------
Keith Wilkinson, Science Department, International School of Lusaka, Zambia
tel: +260 (0)1 239546 fax: +44 (0)709 220-5181
E-mail: <mailto:k.wilkinson@dunelm.org.uk>
Home URL: <http://www.ecis.org/lusaka>
Chemists Net: <http://www.chemclub.com/teachers>
---------------------------------------------------------------------------
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As part of the Exemplarchem exhibition of student work, a workshop/meeting
is being organised at Oxford University by the Royal Society of Chemistry on
March 19th;
http://www.chemsoc.org/exemplarchem/workshop.htm
This is both an opportunity to discuss the general issues and actual practice
of training students to create chemically-oriented
Web-authored materials as part of coursework and to discuss with others
the general principles of other aspects of modern authoring (eg for journals etc)
including the use of chemical information resources.
The meeting will have access to computers, and will include hands on sessions,
as well as short talks by the originators of the Exemplarchem exhibitions.
If you would like to attend this meeting, please contact the RSC
via http://www.chemsoc.org/exemplarchem/workshop.htm or via
exemplarchem(a)rsc.org
--
Henry Rzepa.
+44 (0870) 132 3747 (eFax)
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK.
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