----- Forwarded message from Peter Murray-Rust <pm286@cam.ac.uk> ----- From: Peter Murray-Rust <pm286@cam.ac.uk> Date: Sun, 12 Dec 2004 16:17:09 +0000 To: JOELib devel <joelib-devel@lists.sourceforge.net>, JOELib help <joelib-help@lists.sourceforge.net>, cdk <cdk-devel@lists.sourceforge.net>, Octet Developer <octet-devel@lists.sourceforge.net>, QSAR Development <qsar-devel@lists.sourceforge.net>, OpenBabel-discuss@lists.sourceforge.net, Beda Kosata <beda@zirael.org> Cc: yong Zhang <yz237@cam.ac.uk>, h.rzepa@ic.ac.uk, smt40@cam.ac.uk, joe Townsend <jat45@cam.ac.uk> Subject: [QSAR-devel] Molecular Open Web Services X-Mailer: QUALCOMM Windows Eudora Version 5.1.1 [Crossposted to several OpenSource lists - please reply thoughtfully. I will collate significant replies] We have been investigating Web Services as a means of distributing Open molecular functionality. YY has set up a range of services on our site: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere I believe that web services provide a valuable approach for some of what we want to do. Rather than linking a library or executable into the code, a call is made to a WS. Thus, for example, we have set up an InChI server: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=generateinchi&JavaScript=... where the input is supplied as CML or legacy ASCII and the output returned as ASCII. Note that WS do not require graphical i/o or a human to click for the service - they can be called programmatically from a wide range of bindings (probably not FORTRAN) WS have several advantages: - the user doesn't have to install the code - the user doesn't have to maintain the code - complex architectures can be hidden behind the surface - it leads to cleaner component design - the developer may not have to worry about porting - it avoids the "jar explosion and version" problem that we have when using other systems - assuming the WS is open it can be cloned and installed elsewhere, thus adding redundancy - several generic systems (e.g. http://taverna.sf.net) are being developed to support component-based approaches including WS. - attractive when the operation is a relatively infrequent requirement - good for teaching There may be some disadvantages: - the user may not always be connected or the service is not available. Solution: install the service on your local machine and/or create mirrors - there may be a performance hit - is this is actually a problem? - the application requires the state to be maintained (WS are easier for stateless protocols). All our protocols are stateless. I think WS has a lot to offer our community. For example I'd like to use JOELib or CDK to calculate molecular properties. It's an effort to link these into a single bloated app as every time some library changes the whole lot has to be recompiled. With WS I can calculate the properties I want independently of the implementation. Are others in this community interested? What services would people like? Our own list includes but is not limited to: - calculate 2D coords for connection table - calculate 3D coords for molecule - MM, MD, MO calculations - calculate descriptors for molecule - calculate properties for molecules - legacy conversions - search databases - create SVG diagrams for molecules and reactions - create PNGs If you have a working application it's relatively easy to create a WS. YY has created pages: http://wwmm.ch.cam.ac.uk/moin/WebServiceUsage http://wwmm.ch.cam.ac.uk/moin/WebServiceDev P. Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 ------------------------------------------------------- SF email is sponsored by - The IT Product Guide Read honest & candid reviews on hundreds of IT Products from real users. Discover which products truly live up to the hype. Start reading now. http://productguide.itmanagersjournal.com/ _______________________________________________ Qsar-devel mailing list Qsar-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/qsar-devel ----- End forwarded message ----- -- Eugen* Leitl <a href="http://leitl.org">leitl</a> ______________________________________________________________ ICBM: 48.07078, 11.61144 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE http://moleculardevices.org http://nanomachines.net