ECFP4 Best First Clustering

Written by Jiankun Lyu, 2017/09/13

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.

For clustering top1M molecules, it usually takes about 6 hours. Please do not cluster more than 1M molecules by this script.