ECFP4 Best First Clustering: Difference between revisions
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(Created page with "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/be...") |
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Written by Jiankun Lyu, 2017/09/13 | |||
Run the script at where your extract_all.sort.uniq.txt locates | Run the script at where your extract_all.sort.uniq.txt locates | ||
cd 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 | csh ~jklyu/zzz.script/large_scale_docking/cluster_analysis/best_first_clustering.csh number_of_top_molecules_you_want_to_cluster TC_cutoff | ||
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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. | |||
Revision as of 20:41, 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.