under construction

docking-server

Basic server for autodock vina jobs

install

apt install postgresql postgresql-contrib
# generate some random password
openssl rand -base64 20 | sed 's/[=+\/]//g'

su postgres
psql
ALTER USER postgres WITH PASSWORD 'pass';
CTRL-D # exit from psql
CTRL-D # exit from su
cp config/config.sample.json config/config.json

nano config/config.json

# replace <PUT HERE> with generated password and save

# install nvm + node 12 + iced-coffee-script
curl -o- https://raw.githubusercontent.com/nvm-sh/nvm/v0.35.3/install.sh | bash
# relogin or source ~/.bashrc
nvm i 12

# if already installed
nvm use 12
npm i -g iced-coffee-script


# clone install deps 
git clone https://github.com/public-docking/docking-server
cd docking-server
npm ci

npm run db:create
npm run db:migrate

# you can check that all is ok
./test_start.coffee
# fill receptor folder
# fill ligand folder
# restart server
./test_start.coffee