DiSCuS

Database System for Compound Selection

1. System requirements:

1.1. Server side

• Openbabel + PHP/Python Bindings
• Apache (or any other popular webserver)
• PHP
• Python
• MySQL (or MariaDB, Percona)
• MyChem database cartridge

1.2. Client Side:

• Modern web browser: Chrome, Firefox, IE 10+ might work, but it's not tested on regular basis

2. Installation

2.1 Debian Wheezy

2.1.1. Install dependencies

apt-get install php5 php5-dev php5-xcache apache2 phpmyadmin mysql-server libmysqld-dev libmysqlclient-dev git swig cmake

2.1.2. (optional) bonjour to resolve host names

apt-get -y install avahi-daemon libnss-mdns

2.1.3. Install dependencies for OB compilation

apt-get -y build-dep openbabel

2.1.4. Download Openbabel and Mychem (using discus-deploy repository)

git clone --recursive https://github.com/mwojcikowski/discus-deploy.git discus-deploy

2.1.5. Compile and global install Openbabel and Mychem

cd discus-deploy

./compile_ob

cd openbabel-build && make install && cd ..

./compile_mychem

cd mychem-build && make install && cd ..

mysql -u root -p < mychem/src/mychemdb.sql

2.1.6. Create MySQL user for DiSCuS

You can do it via CLI or via PhpMyAdmin

2.1.7. Add Openbabel extension in php.ini

extension = /usr/local/lib/openbabel-php.so

2.1.8. Get DiSCuS code

cd /var/www

git clone https://github.com/mwojcikowski/discus.git discus

2.1.9. Open your instance of DiSCuS in web browser and proceed with installation.

http://YOUR_HOSTNAME_OR_IP/discus/

2.1.10. DiSCuS is ready for use

Note: additional setup might be necessary for some plugins, f.e. you must get and copy your Xscore code, install Tripos Sybyl on host, etc.