[Cdk-devel] REST IDs for molecules and descriptors

[Ola S. <ola...@fa...>]

[Cross-posted to cdk-devel and bioclipse-devel]

Hi,

I am working on the QSAR plugin for Bioclipse2 (see my post: <http:// 
bioclipse.blogspot.com/2007/12/towards-standards-for-qsar-data- 
setup.html>) and have some questions.

1)
Is it possible to publish molecules to a public repository and get  
REST ID's to them (something like below)?
	http://www.mol.repo.org/molecules/cml/id?abc234
	http://www.mol.repo.org/molecules/mol2/id?abc234

Where can I upload/download them in that case?

2)
Does it exist (or could we establish) fixed URL's to be used as REST  
ID's for descriptors? Isn't there a BO-ontology for descriptors  
online? I also want to be able to get that RestID (=URL) via the CDK  
descriptor API:
	
	myCDKDescritptor.getURL()	would yield something like:	"http:// 
www.cdk.sf.net/descriptors/xlogp:implementation1"

The goal is to just have the qsar.xml (see blog post in top) and be  
able to download all molecules from a public repository, and  
automatically calculate the descriptors from within Bioclipse.

Cheers,

    .../Ola