[OTDev] Example of a feature creation request.

surajit ray mr.surajit.ray at gmail.com
Mon Aug 16 13:41:57 CEST 2010


Hi Nina,

I am trying to upload a generated feature to an Ambit server. Would
you have some example class doing this in Java ?

My work flow is
a) Accept a compound uri and a dataset uri
b) Retrieve compound smiles from compound from uri
c) Retrieve dataset from uri
d) parse dataset representation to get compound URIs
e) get the smiles of all dataset compounds
f) run some code ...
g) upload a feature of this compound to an Ambit location


only step g) remains. Therefore it would be great help if you have an
example. The API page on opentox on feature does not provide any
examples (link : http://opentox.org/dev/apis/api-1.1/Feature)

also I have a couple of question about datasets etc
1) Datasets contain listings of conformers of compounds. I am assuming
that the conformer uri will produce the same Smile representation as
the compound uri itself. Is that correct ?
2) If I have some property like MCSS, I would like to have the same
feature for the two compounds being compared. Meaning when compared -
Compound A and Compound B should have the same MCSS right ? So I need
a feature which belongs to both compounds. Is this possible in the
present opentox framework ?

Thanks
Surajit



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