An implementation of a Spectral Clustering method as developed by Mark Brewer at Evotec, and described in J. Chem. Inf. Model., 47 (5), 1727 -1733, 2007.

The cool thing about this method is that molecules are not restricted to be members of a single cluster - thus it can be used to find "series" where a single molecule may belong to multiple series. See the paper for more information.

Thanks to Mark for help valdiating the protocol.

Any questions/suggestions please let me know. For instance I'm interested in implementing a Lanczos type method so as to extract the most significant clusters for much larger data sets.

Noj (nmalcolm@accelrys.com)


**********Warning**********
The original version of this protocol had the fingerprint method hardwired. The current version [as of 23rd April] has been corrected. Apologies to the 2 people who have downloaded the protocols!

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