>> reat job on the Knime nodes!? I have been giving these a go and am >> > My limited >> > experience of using the RDKit functionality to cluster compounds and eg >> > select a representative set (based on the FP Tanimoto distances and the >> > Murtagh clustering) was that it performed rather rapidly.? Is there the >> > intention to expose this functionality in knime (or is the functionality >> > already there and I just don't know how?) > It's not there yet, but it sure would be useful if the knime > implementation were faster. I don't think it makes sense to use the > RDKit implementation directly, but it may be possible to do a port of > the Murtagh algorithm to java. Thorsten? What do you think? I have to confess that I have never heard of the Murtaugh algorithm but it should be possible to port it to Java. On the other hand, 4000 rows should not take that long in KNIME. How much times does it currently take?
Cheers, Thorsten -- Dr.-Ing. Thorsten Meinl room: Z815 Nycomed Chair for Bioinformatics fax: +49 (0)7531 88-5132 and Information Mining phone: +49 (0)7531 88-5016 Box 712, 78457 Konstanz, Germany ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
