Hex

Hex is a rigid body protein-protein docking program which is ranking solutions based on (soft) shape and electrostatic complementarity. It uses (very) Fast-Fourier-Transformation in spherical coordinates to perform a systematic search through the whole orientation space (sampling millions of orientations).

The home page with license and download links is: http://www.csd.abdn.ac.uk/hex/

To install the program...

Download generic runtime and configure script:

cd /tmp
wget http://www.csd.abdn.ac.uk/~dritchie/hex/dist45/hex-4e-rt.tgz
wget http://www.csd.abdn.ac.uk/~dritchie/hex/dist45/hex_configure.bin

Download the executable matching your system (the static version is most generic but lacks OpenGL support):
```
wget http://www.csd.abdn.ac.uk/~dritchie/hex/dist45/hex-4e-lnx-rh9-static.tgz
```
Run the installation script:
```
chmod +x  hex_configure.bin
./hex_configure.bin
```
Choose an installation path (e.g. /usr/local/lib/hex) and answer 'y' to all other questions.

Note: The installation script fails if some old$HEX_ROOT and $HEX_CACHE are set but point to a non-existing folder -- override them with an empty string, for example, 'export HEX_ROOT= ' and 'export HEX_CACHE= '

Adapt environment:

Add the following variables to your shell login script (example for bash or zsh):

export HEX_ROOT=/usr/local/lib/hex
export HEX_CACHE=/home/biskit/hex_cache

And put hex into the path:

sudo ln -s /usr/local/lib/hex/bin/hex /usr/local/bin/

Test the Biskit / Hex interface:

First type 'hex' and make sure you get the fancy user interface of Hex.

Note:

Ubuntu users need to modify run_hex first, see Hex troubleshooting!

Now test the hex interface (and go for a coffee after typing the command):
```
cd biskit/Biskit/Dock
python Docker.py
```

Usage:

see Biskit.Dock.Docker.py
see Biskit.Dock.HexParser.py
see Biskit.Dock.hexTools.py
see scripts/Dock/multidock.py
see scripts/Dock/hexInput.py
see scripts/Dock/hex2complex.py

Custom configuration:

see biskit/external/defaults/settings_Mod.cfg (pending conversion to Executor interface)

Personal tools

Hex