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DiSCuS - Database System for Compound Selection
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README.md

#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 (Eigen 2 needs to be removed, since new builds of openbabel prefer Eigen 3)

apt-get -y build-dep openbabel

apt-get remove libeigen2-dev

apt-get install libeigen3-dev

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. Include OpenBabel PHP extension to php.ini

echo "extension = openbabel-php.so" > /etc/php5/conf.d/21-disus.ini

service apache2 restart

2.1.8. Get DiSCuS code

cd /var/www

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

chmod 777 discus

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

http://YOUR_HOSTNAME_OR_IP/discus/

2.1.9. 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.

3.0. References If you found DiSCuS usefull in your research pleas cite: "DiSCuS: an open platform for (not only) virtual screening results management", Wójcikowski M, Zielenkiewicz P, Siedlecki P J Chem Inf Model. 2014 Jan 27;54(1):347-54;

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