As yet we do not have a web service to retrieve either properties or toxicity endpoints but we will be delivering it shortly. At that point you will be able to retrieve sets of compounds with SMILES, identification numbers (ChemSpider IDs) and endpoints/properties. Please contact mee offline if you are interested. What would be good is to get a set of data from someone that we can publish and test out the service with you. Best wishes.

Antony Williams PhD, FRSC
VP Strategic Development
ChemSpider, Royal Society of Chemistry
US Office: 904 Tamaras Circle, Wake Forest, NC-27587

Phone: +1 (919) 201-1516
Fax: +1 (919) 300-5321

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-----Original Message-----
From: development-bounces at opentox.org [mailto:development-bounces at opentox.org] On Behalf Of surajit ray
Sent: Sunday, February 14, 2010 12:01 PM
To: opentox development mailing list; jeliazkova.nina at gmail.com
Subject: [OTDev] Are there some sample dataset services available ?

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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