Ward clustering method

User a7c284afc4

14-11-2006 08:29:56

Hello, I used the Ward application to cluster a chemolibrary of about 8000 compounds. The kelley indice is 70. I'm surprise because the solution don't present any singletons... Is it normal? Do must I specify an option to obtains singletons?

The second problem is that I don't arrive to find the dendrogram of the solution... How can I obtain it?

Thank you!!!

ChemAxon efa1591b5a

23-11-2006 10:46:29

Singletons are rarely needed, the point of clustering is to group individual data points together. Thus, a clustering method that has no or reduced tendency to create singletons (that is, data entities that cannot be merged into any of the existing clusters) is always preferred.

Ward belongs in this family of clustering algorithms, so the behaviour you experienced is absolutely normal. There is no direct way to force Ward to generate singletons.

The dendogram is available for MCS based clustering only. Ward and Jarp will be able to produce the dendogram in a future release.