Hi Thorsten, On Wed, Nov 24, 2010 at 9:41 PM, Thorsten Meinl <thorsten.me...@uni-konstanz.de> wrote: >>> 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.
There's a fortran implementation here: http://www.classification-society.org/csna/mda-sw/hc.f It will probably make your eyes burn to read it, but it's at least short. :-) > On the other hand, 4000 rows should not take that long in KNIME. How > much times does it currently take? I just did 1000 rows on my macbook. Assuming I'm reading the knime log correctly, that took about a minute. -greg ------------------------------------------------------------------------------ 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
