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Current cronjobs on celpp1
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celpprunner.py
celpprunner.py is run with --stage extsubmission flag to run the extsubmission stage which retreives external user submitted docking results. This creates a directory /data/celpp/CURRENT YEAR/dataset.week.current week num/stage.6.<XXX>.extsubmission for every external submission found.
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/usr/local/bin/pdb-data-updater.sh
This script performs rsync from rsync.wwpdb.org::ftp_data/structures/divided/pdb/ to /data/pdb. /data/pdb is then copied to /data/pdb.new and all files are gunzipped. Once complete /data/pdb.new is renamed to /data/pdb.extracted
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celpprunner.py
celpprunner.py is run with --stage evaluation,postevaluation flag to run the evaluation stages and post evaluation stage. This creates a directory /data/celpp/CURRENT YEAR/dataset.week.current week num/stage.7..evaluation for every docking algorithm run (at the moment only glide).
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celpprunner.py
celpprunner.py is run with --stage makedb,import,blast,challengedata,proteinligprep,chimeraprep,glide,vina flag to run the makeblastdb, import, blastnfilter, challengedata, proteinligprep, chimeraprep, glide, and vina docking stages operations. This script creates a directory /data/celpp/CURRENT YEAR/dataset.week.current week num
The output of this operation will be written to these directories:
/data/celpp/CURRENT YEAR/dataset.week.current week num/stage.1.makeblastdb
/data/celpp/CURRENT YEAR/dataset.week.current week num/stage.2.dataimport
/data/celpp/CURRENT YEAR/dataset.week.current week num/stage.3.blastnfilter /data/celpp/CURRENT YEAR/dataset.week.current week num/stage.4.challengedata /data/celpp/CURRENT YEAR/dataset.week.current week num/stage.5.proteinligprep /data/celpp/CURRENT YEAR/dataset.week.current week num/stage.6.glide /data/celpp/CURRENT YEAR/dataset.week.current week num/stage.6.autodockvina