[octet-devel] Re: [Cdk-devel] Re: [QSAR-devel] Molecular Open Web Services

[Christoph S. <c.s...@un...>]

Hi everybody,

I think, both things would be very beneficial for promoting=20
CDK/JOELib/Jumbo functionality to the public:

1. portal to chemoinformatics functionality and
2. a set of webservices for the tasks stated below.

My focus would be the first, but I guess, the second could just easily=20
come with the first as a spin-off.
I first thought that a nice wrapper would be a lot of work but then=20
realized that we are already sitting on all the neccessary technology.
The Apache JetSpeed portal software is exactly what is needed to display=20
chemoinformatics functionality nicely customisable in a web view. It=20
gives us all the admin stuff for free and all we need to do it wrap the=20
single functionalities in so called "portlets".
Portlets can be easily arranged to yield a full portal view using the=20
JetSpeed admin interface and, best of all, every user can create his or=20
her own arrangement and set of portals, depending on whether you want=20
visualisation, conversion of formats, structure generation or QSAR.
The principle can be inspected at http://www.nmrshiftdb.org, where, in=20
the start screen, the left, central and right part are different=20
portlets. The layout can be much more sophisticated, though.

We might just start with setting up a basic interface, called=20
www.cdkweb.org, or so, and start with a structure input portlet, which=20
can load structures either from file or as SMILES, a central viewer=20
portlet and a portlet to the right which displays some information (ring=20
set, or so) about each molecule.

Cheers,

Chris

--=20
Dr. habil. Christoph Steinbeck (c.s...@un...)
Head of the Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..


Matteo Floris wrote:
>>What
>>services would people like?=20
>>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
>=20
>=20
>=20
> Hi all,
> as most of you know, Egon has developed a line command
> for calculating descriptors with CDK. I think it could
> be very easy to develop a WS, with a few minutes work
> for a simple web interface.=20
> I see also there is a good request of "web molecular
> databases". My modest opinion is that it could be
> better to think at an unique WS similar to
> not-chemical "web content managers".