Hello Surajit,

We have number of datasets, structures and toxicity data available via
OpenTox API  in various formats at

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

The formats  (RDF, MOL, SMILES, CSV, arff, CML) can be retrieved via
specifying the corresponding mime type.


Best regards,
Nina
surajit ray wrote:
> Hi Nina,
>
> Are there any dataset available with the following fields, at any URI
> a) SMILE
> b) Any toxicity endpoint
> c) An identification no. for the molecule
>
> I kind of need a sample dataset service (in the API) format .... to make
> sure the Maxtox code can retrieve a dataset in the API enabled manner.
>
> Also, Could you please help me conceptualize how we would present our
> feature ....
> As of now I have made a "Fingerprinter Generator" which generates a
> dictionary(as discussed in an earlier mail) and a Fingerprinter Algorithm .
> This is done via POSTing a dataset to the generator.
> Later the generated Fingerprinter will generate a feature for a database
> (POSTed) to it ....
> This feature (for each molecule in the dataset ) , will be a long list of
> 1's and 0's and will have an associated dictionary and source set molecules
> (Question : Since not all compounds are not suitable for the graph search -
> we usually have a subset of a dataset as the source. Do we need to create a
> new dataset representation for the purpose of the generated fingerprinter
> ?)
>
> How can I represent this feature within the API ?
>
> Thanks for the help ....
> Surajit Ray
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