This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA (https://sourceforge.net/projects/smina/) under Windows 10 or 11 with a linux subsystem installed. It is coded in Python 3 with PyQT5 (PySide2). It allows to dock single ligands or lists, with rigid or flexible sidechains and to post-refine the results. Import of residue selections or the display of results are intreractive beween the plugin and PyMol.
I like to work in a windows environnemt. Unfortunately there is no smina executable compiled for windows available. Therefore I wrote this plugin for PyMol under windows which executes the compiled smina static for linux available on the smina home page in a wsl2 environnement. The user has the impression to work completely under windows. I will also release a modified version of this interface for people who like to work completly under linux in the future.
Install the wsl2 environnement according to the well documented procedure : https://docs.microsoft.com/fr-fr/windows/wsl/install
You also need to install Openbabel (https://github.com/openbabel/openbabel/releases/tag/openbabel-3-1-1) under windows to let the plugin create pdbqt files.
Hints:
During wsL installation you have to execute the command line interface in the admin mode, else the error "the requested operation requires elevation" appears. You can directly choose which linux distribution to install. I installed Ubuntu :> wsl -- install -d Ubuntu-18.04
Don't forget to change the subsystem from wsl to wsl2 : >wsl --set-default-version 2
If you use an open source version of PyMol from Christophe Gohlkes site, you have to install Python (3.8 and 3.9 will work fine) and PySide2 (https://pypi.org/project/PySide2/) under Windows according to your Python version. I installed the shiboken2-5.12.2 and PySide2-5.12.2 .whl files for my Python version manually with pip.