A computational platform for type I modular polyketide synthase design
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clusterCAD
compounddb
debian-cheminformatics
nginx
pipeline
pks
sequenceSearch
static
structureSearch
templates
.gitattributes
.gitignore
LICENSE.txt
README
admin_notes.txt
awsLaunch.sh
docker-compose.yml
entrypoint.sh
manage.py
wait-for-it.sh

README

ClusterCAD: a computational platform for type I modular polyketide synthase design

Copyright (c) 2017, The Regents of the University of California, through
Lawrence Berkeley National Laboratory (subject to receipt of any required
approvals from the U.S. Dept. of Energy).  All rights reserved.

Starting service (connect to HTTP on port 8000 with username and password 'pkscluster'):
docker-compose up -d

Loading PKS data into database:
docker-compose exec web /bin/bash -c 'cd pipeline && make clean && make all'

Shutting down (restart possible with up -d):
docker-compose stop

Shut down and delete all containers:
docker-compose down 

Building images:
docker-compose build

Running commands inside running web container:
docker-compose exec web /bin/bash

Creating a superuser for /admin:
docker-compose exec web python3 manage.py createsuperuser

Obtaining a Django shell:
docker-compose exec web python3 manage.py shell

Running jupyter notebook for development:
docker-compose exec web jupyter notebook --no-browser --ip=* --allow-root