On Jun 13, 2012, at 12:03 PM, JP wrote: > I am trying to tackle the most classical of cheminformatics problems - > clustering based on molecule similarity.
On that general topic, and not the specific use of RDKit for doing clustering, does anyone have experience in using scikit.learn? http://scikit-learn.org/stable/modules/clustering.html > But how do I cluster the results using the toolkit? (I have found > some code in R for the Butina from Noel - > http://www.redbrick.dcu.ie/~noel/R_clustering.html - but considering > this algorithm seems to be implemented already in RDKit) Noel's description was helpful when I implemented the algorithm as an example for chemfp: http://chemfp.readthedocs.org/en/latest/using-api.html#taylor-butina-clustering (I tried to think of how to bring this back to RDKit but failed.) Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
