I have finished with clustering in libmcs. I now want to find centroids from the large clusters. As I think I about it, I have to import the molecule of each clusters and find centroid. Is there any guide for this please?
Daniel ChemAxon personnel
Joined: 22 Jan 2012
It took me a while to reply because of heavy schedule.
I confused the centroid with the 'most representative molecule ' of a cluster. So what I need to find is the most representative molecule for each of my clusters. I discovered that you can a get a similarity/dissimilarity matrix for the molecules of a cluster by using the command line.
I am using this command: jcsearch -q [file name] -f [output file name] -t:i:1
but I get an error message that is not recognizing .smiles or .sdf files. What kind of file extension I need to use please?
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