[OTDev] running Algorithm directly on a SD file?

Nina Jeliazkova nina at acad.bg
Wed Mar 31 12:43:04 CEST 2010


Egon Willighagen wrote:
> Hej Nina,
>
> On Wed, Mar 31, 2010 at 12:27 PM, Nina Jeliazkova <nina at acad.bg> wrote:
>   
>> Egon Willighagen wrote:
>>     
>>> is it possible to run an OpenTox /algorithm directly on an SD or mol
>>> file? Or should that always be uploaded as data set first?
>>>
>>>       
>> The dataset should have an URI, so it should be uploaded, or the dataset
>> constructed from existing compounds/features at a certain dataset service.
>>
>> In principle,one can run a simple dataset service on his own desktop -
>> just exposing SDF file(s) via the opentox API.
>>     
>
> That is an interesting idea!
>   
Not really a new one :) just running a http server at your own machine.
> BTW, you were working on a Java library for the OpenTox API, right?
>   
Right, the idea was to provide some code for partners from CADASTER
project, it is in a pretty initial phase.

https://ambit.svn.sourceforge.net/svnroot/ambit/branches/opentox/opentox-client

Regards,
Nina

> Right now I'm using some custom code with the RDF interface, running
> SPARQL locally to extract the information I need... but using a
> library would be much easier... anything I can convert into an Eclipse
> bundle?
>
> Egon
>
>   




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