From chemistry-request@server.ccl.net Mon Mar 31 11:28:23 2003 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2VGSNC17274 for ; Mon, 31 Mar 2003 11:28:23 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h2VGSNt06339 for ; Mon, 31 Mar 2003 11:28:23 -0500 (EST) Date: Mon, 31 Mar 2003 11:28:23 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net Subject: Report from the ACS in New Orleans. Part 2 (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Fri, 28 Mar 2003 14:19:18 +0000 From: "Rzepa, Henry" To: chemweb@ic.ac.uk Subject: Report from the ACS in New Orleans. Part 2 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. 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)