Build research lab

Here is how to build a core research lab using our tools.

Install operating system and core tools

• 1. Set up a computer.

You can get a USB or DVD image of Centos 6.5, for example. 64 bit hardware is better, but 32 bit should work. Other linuxes have not been tested well, but Fedora should work.

• 2. Get our tools and install core packages

acquire DOCK.git from github.org

As root:

cat centos-packages | xargs yum install -y

• 3. Download, Install and Customize Python

Tested with 2.7.x We are working towards a 3.x version. This is not absolutely necessary, but we find it is more reliable to have complete control. as root:

./python.sh path-to-python-tarball /opt/python
 run install ez_setup.py setuptools to new python install

• 4. Use ezinstall to add pip

command here

• 5. Install latest Postgres

yum install psql 

• 6. Get latest Rdkit

get rdkit. 

• 7 Use pip to get tools

pip install flask
pip install sqlalchemy
pip install flask-admin

• 8. Get our tools

• 9. Get UCSF Software

get rdalchemy.git

get AgAd demo  and data from git

• 10. Global update of all software

yum update

testing

• 1 . Start the default cheminformatics web server.

• 2. run DOCK tests

• 3. Download custom subset of ZINC

Please note that optional infrastructure such as Queuing system, NFS server layout, puppet, libvirt and foreman are described separately, since you are able to run a full lab without any of them, just not very efficiently.