[Year 2024] How to Install AutoDock Vina on Linux
Hide[Year 2024] How to Install AutoDock Vina on ARM Mac
AutoDock Vina is an open-source program used for molecular docking and works on Linux, Mac, and Windows. It is designed to be user-friendly, requiring only the…
AutoDock Vina is an open-source program used for molecular docking and works on Linux, Mac, and Windows. It is designed to be user-friendly, requiring only the molecular structures of the ligand and protein, along with the binding site specification.
Recently I had trouble installing AutoDock Vina on a Linux machine. The latest files in GitHub made no response to commands like ./vina_1.2.5_linux_x86_64 --version, after I changed their permissions. Also, the instruction "AutoDock Vina installation in a Conda environment" in the official document led to a failure as follows.
% conda create -n vina python=3
% conda activate vina
% conda config --env --add channels conda-forge
% conda install -c conda-forge numpy swig boost-cpp sphinx sphinx_rtd_theme
% pip install vina
Collecting vina
...
Building wheels for collected packages: vina
Building wheel for vina (pyproject.toml) ... error
error: subprocess-exited-with-error
× Building wheel for vina (pyproject.toml) did not run successfully.
│ exit code: 1
╰─> [154 lines of output]
...
note: This error originates from a subprocess, and is likely not a problem with pip.
ERROR: Failed building wheel for vina
Failed to build vina
ERROR: Could not build wheels for vina, which is required to install pyproject.toml-based projects
After a struggle, I figured out a solution.
Environment
- Ubuntu 23.10
- x86_64
- Miniconda 24.4.0
How to Install Vina
Hit the commands below.
% conda create -n vina
% conda activate vina
% conda install -c conda-forge vina
That's it. Be sure to use conda only. No pip. The version of the installed software is enigmatic, but it still works.
% vina --version
AutoDock Vina 4c3644e-mod
