How to process results from a large-scale docking
Written by Jiankun Lyu, 20171018
This tutorial uses the DOCK3.7.1rc1.
Check for completion and resubmit failed jobs
In a large calculation such as this one with tens of thousands of separate processes, it is not unusual for some jobs to fail for some reason. Checking for successful completion, and re-starting failed processes, is a normal part of running such a large job.
Run the script below in your docking directory
This script puts all the directories of failed jobs in a file called dirlist_new.
mv dirlist dirlist_ori mv dirlist_new dirlist
Then resubmit them
python $DOCKBASE/analysis/extract_all_blazing_fast.py dirlist extract_all.txt 1000