Difference between revisions of "ECFP4 Best First Clustering"

From DISI
Jump to: navigation, search
Line 6: Line 6:
 
Example:
 
Example:
 
  csh ~jklyu/zzz.script/large_scale_docking/cluster_analysis/best_first_clustering.csh 1000000 0.5
 
  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.
+
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.
+
 
 +
For clustering top1M molecules, it usually takes about 6 hours. Please do not cluster more than 1M molecules by this script.

Revision as of 16:16, 13 September 2017

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.