Hi Surajit,
   As far as I can understand you have a problem similar to the one I
was discussing with Alexey from IBMC. You need  a way to define which
substructures are present in a certain structure. For this purpose you
have to use features and not compounds. So you need a collection of
features each one of which corresponds to a certain substructure.
However in Ambit you can create a new compound by POSTing it
to /compound in a supported MIME (e.g. SMILES, SDF etc) for example
'curl -X POST --data-binary @/path/to/file.sdf -H Content-type:blah/blah
+sdf http://someserver.com/compound'. What is needed in OpenTox though
is a collection of substructures in a feature service and a way to
lookup for a certain feature according to its structure (e.g. providing
its SMILES representation). 

Best Regards,
Pantelis

On Mon, 2010-09-27 at 14:18 +0530, surajit ray wrote:

> Hi Nina,
> 
> Need to upload some fragments (have smile representations) into a
> dataset. Is this possible in the current framework ?
> 
> To be more elaborate -
> Currently I am uploading a dataset with compounds as the links to the
> respective compound URIs (which happens at the end of the online
> MaxtoxTest service). How would I upload new compounds (with smile/mol
> representations) ? And secondly if these (the upload set) happen to be
> fragments (and not molecules) is there a way to store such information
> using the ambit dataset service ?
> 
> Thanx
> Surajit
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