Hi Egon,

On 29 October 2010 14:49, Egon Willighagen <egon.willighagen at gmail.com>wrote:

> Hi all,
>
> I was just wondering on how to do something... when I add a molecule
> to a data set, I would like to know the matching URI... is there a way
> to achieve this? A POST to /dataset returns me the data set URI...
>

Yep, this is how we got it in the API.  Same for PUT.


>
> Is there an implicit assumption that molecules are numbered according
> to in what order they are added... but that would only work if added
> as SDF...
>

No, there is no such assumption.

>
> I almost feel myself needing to put one molecule in one data set, but
> there has to be a better way... right?
>

Well, you can, but doesn't sound nice .

If you only add a single molecule and get dataset URL from the POST

curl -H "Accept:text/uri-list"  dataset_URL

will return the list of compounds URLs.

Is this sufficient?  In principle one can assign arbitrary identifier to the
molecule and it will be available as a feature.

I am not sure what is the best way to return "matching" compound uris after
POST, just because POST allows adding multiple  compounds.

Nina


> Egon
>
> --
> 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/
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