On 25 October 2010 12:16, Egon Willighagen <egon.willigha...@gmail.com>wrote:
> On Mon, Oct 25, 2010 at 11:13 AM, Nina Jeliazkova
> <jeliazkova.n...@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
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