On 25 October 2010 12:16, Egon Willighagen <egon.willighagen at gmail.com>wrote:

> On Mon, Oct 25, 2010 at 11:13 AM, Nina Jeliazkova
> <jeliazkova.nina at gmail.com> wrote:
> >> Perhaps as a start the data can just be pulled and put in one of the
> >> current OpenTox servers?
> >
> > No problem with this - do you have in mind particular piece of data to
> start
> > with ?
>
> Check here... http://quixote.wikispot.org/Front_Page
>


OK, thanks.

OpenTox dataset services accepts CML for upload (it's just POST via OpenTox
API), so this is trivial.

This one

http://neptuno.unizar.es/files/public/datasets/Quixote/examples/HCO-L-Ala-NH2.cml

is already here

http://ambit.uni-plovdiv.bg:8080/ambit2/dataset/5552

It could be GET in several formats , including RDF, CML, MDL SMILES ( HTTP
Accept header)

For gaussian files it should be feasible as well, does CDK reads gaussian
files ?

Once uploaded it automatically becomes structure searchable and searchable
by any properties in the uploaded file, not mentioning all OpenTox
algorithms can be applied.

Similarity search as an example

http://ambit.uni-plovdiv.bg:8080/ambit2/query/similarity?type=url&search=http%3A%2F%2Fambit.uni-plovdiv.bg%3A8080%2Fambit2%2Fcompound%2F163144%2Fconformer%2F506335&threshold=0.7&feature_uris[]=&max=100




> And check Peter's blog post today:
> http://wwmm.ch.cam.ac.uk/blogs/murrayrust/?p=2668
>
>
OK.

Nina

E.
>
>
> --
> Dr E.L. Willighagen
> Postdoctoral Research Associate
> University of Cambridge
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
> _______________________________________________
> Development mailing list
> Development at opentox.org
> http://www.opentox.org/mailman/listinfo/development
>