Install DOCK 3.7

If you do not already have a cluster with middleware, see: So you want to set up a lab.

Now you are ready for the installation

Installing third-party softwares

This section is for building your own databases. If you use ZINC, you do not need OpenEye, Jchem, Corina or AMSOL.)

• OpenEye (OEChem, Omega)
  • More information here for OEChem TK
  • More information here for Omega

Apply for academic license here

• JChemBase (Chemaxon)
  • Definitely need marvin, molconvert, molcharge . . .
  • Academic license here
• Corina (here)
• Chimera
• AMSOL
  • A modified version of AMSOL6.5.3 is required for DOCK 3.5.54, 3.6, and 3.7
  • AMSOL7.1 is need for DOCK 3.7.1. For install and path instruction, see AMSOL
• PYTHON
  • numpy
  • scipy
  • matplotlib
  • biopython (this is need for only one or two scripts, beblasti.py )
  • virtual environments are very helpful.
  • see $DOCKBASE/install/environ/python/requirements.txt for more information.
• RDkit (not required but useful, see $DOCKBASE/install/environ/python/rdkit.sh for help building rdkit.)
• msms (only need for using beblasti.py) see installing msms

The DOCK Environment is a collection of scripts, programs and 3rd party programs.

Our software

Here we install a private copy under a user's account. It is easy to generalize this to a global location, e.g. /nfs/software . You can request a license and a copy (free to academics, a bargain for for-profits) at dock.compbio.ucsf.edu/Online_Licensing/dock_license_application.html

mkdir -p ~/code
cd ~/code
tar xzf dock37_source.tar.gz
ln -s dock-3.7-release DOCK

set up .cshrc (or .bashrc equivalent)

You need to create something like this, depending on your exact circumstances.

setenv DOCKBASE /raid4/people/mattchu/code/DOCK
set path = ($path $DOCKBASE/bin)
setenv AMSOLEXE $DOCKBASE/bin/amsol-mod4
setenv OE_DIR /raid3/software/openeye/current
alias pymol ~/pymol/pymol
if ( $?PYTHONPATH ) then
   if ( `echo $PYTHONPATH | grep -c 'openeye/python'` == 0 ) then
       setenv PYTHONPATH $OE_DIR/python:${PYTHONPATH}
   endif
else
   setenv PYTHONPATH $OE_DIR/python
endif

Test 1: Basic tests

Before you test our software, test that all third party software is correctly installed.

cd ~/$DOCKBASE/test
./third-party-test.sh

This will tell you quick what you forgot to install or if there is any obvious problem with your installation. Once the above works without error, you are ready to test our software.

cd ~/$DOCKBASE/test
./all-test.sh

This should run about 10-30 minutes depending on your hardware. If you can pass the tests without error, congratulations! You are ready to get started with docking: Getting started with DOCK 3.7.

Possible problems and solutions during installation

• OpenEye missing or problem

• Python missing or problem

• AMSOL missing or problem

• Chemaxon missing or problem

• SGE or problem