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Wednesday, August 05, 2009

Dear Advisory Board: which QSAR descriptors would you like to see implemented in the CDK?

Dear Advisory Board,

Ola Spjuth has recently been working on a extensive QSAR environment in Bioclipse, and molecular descriptors are provided using remote services but also using the CDK. The CDK has a relatively large collection of QSAR descriptors, but certainly not the full list discussed in the Handbook of Molecular Descriptor.

I'm sure everyone would appreciate a few more descriptors, and I am wondering which ones you would assign priority to. So:

which QSAR descriptors would you like to see implemented in the CDK?

Looking forward to hearing from you, preferable as comment in this blog, or via email to cdk-user mailing list or directly to me otherwise. Make sure to include a full reference to the paper that describes the algorithm.

Kind regards,

Egon