ECFP4 Best First Clustering

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Run the script at where your extract_all.sort.uniq.txt locates

cd where your extract_all.sort.uniq.txt locates
csh ~jklyu/zzz.script/large_scale_docking/cluster_analysis/best_first_clustering.csh number_of_top_molecules_you_want_to_cluster TC_cutoff

Example:

csh ~jklyu/zzz.script/large_scale_docking/cluster_analysis/best_first_clustering.csh 1000000 0.5
so you will cluster top1M molecules from a docking run with tc cutoff 0.5.