User:Frodo: Difference between revisions

From DISI
Jump to navigation Jump to search
(aSD)
(asdf)
Line 1: Line 1:
This is the Frodo user page.  Frodo is one of the identities John Irwin uses for maintaining the wiki and ZINC.
This is the Frodo user page.  Frodo is one of the identities John Irwin uses for maintaining the wiki and ZINC.
= things to explore =
* kekule.js


= idioms =  
= idioms =  

Revision as of 22:59, 26 November 2017

This is the Frodo user page. Frodo is one of the identities John Irwin uses for maintaining the wiki and ZINC.


things to explore

  • kekule.js


idioms

Build covalent library as jji

qsub -t 1-1 ~/bin/example_covalent_wrapper.sh `readlink -f ..`

Build non-cov library as jji

http://zinc15.docking.org/genes/EGFR/activities/subsets/100nM/having/substance/subsets/fda/

Build non-cov library as xyz

Run sea kraken as xyz

qsub -t 1-N ~/bin/sea-wrapper.csh `readlink -f ..`

Set up for cov dock

$DOCKBASE/docking/setup/setup_db2.csh /nfs/work/jji/docking/lib2/ahl/one/gz_files
$DOCKBASE/docking/submit/submit.csh


cd /opt/bks/src/cluster/puppet/modules/bks-packages/manifests
vi init.pp and add package
puppet parser validate init.pp
cd ..
vi Modulefile (up number)
puppet module build . 
puppet module install -f pkg/bks-packages-0.0.26.tar.gz

Then on client machine (or just wait 30 mins, assuming puppet agent is running)

puppet agent -t


(in the zinc15-env)

python -m zinc.management shell (Open a ZINC15 shell)
python -m zinc.management server (Start a single-core test server)
zincserver.start-backend.sh (start the multicore backend as the current user)
zincserver.stop-backend.sh (stop the multicore backend as the current user)

Config/logs/pid file, etc. is all in /nfs/soft/www/apps/zinc15/run/<HOSTNAME>/...