Install CNS
HADDOCK is using Crystallography & NMR System (CNS) as a core computing engine. CNS is a FORTRAN66 code that must be compiled on your machine, for your own hardware.
Pre-compiled binaries
To simplify the installation procedure of haddock3, we now provide pre-compiled CNS binaries, that are automatically installed when you run pip install haddock3.
Therefore there should be no need of compiling it yourself, which was one of the major issue related to the installation of HADDOCK.
DISCLAMER: By running this command, you will download a compiled executable of CNS (Crystallographic and NMR System) which is free of use for non-profit applications. For commercial use, it is your own responsibility to have a proper license. For details refer to the DISCLAIMER file in the HADDOCK3 repository.
Compiling CNS on your own
Please see the up-to-date installation procedure of CNS here, where you will find specific guides and troubleshooting sections.
Once compiled, you need to replace the executable located in the haddock package in virtual environnement (haddock/bin/).
Here is an example:
# Given you have created a virtual env named .haddock3-env
python3.12 -m venv .haddock3-env
# and already installed haddock3
pip install .
# You can replace the cns executable by your own newly generated executable in the site-packages/haddock/bin/ directory
cp my-own-cns-executable .haddock3-env/lib/python3.12/site-packages/haddock/bin/cns