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janash / iqb-2024

Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
BSD 3-Clause "New" or "Revised" License
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vina doesn't install on windows in conda #2

Open rez3vil opened 1 month ago

rez3vil commented 1 month ago

Tried installing with -yml file using conda, but vina abrupts the installation of environment on windows. Probably no python bindings for the same.

janash commented 1 month ago

Hi @rez3vil - if you want to run the software locally and are using a Windows operating system, we recommend installing and using the Windows Subsystem for Linux. There are many computational chemistry packages that are not available on Windows, so this approach is also more flexible for other packages.

rez3vil commented 1 month ago

@janash Thanks for replying. It is working in subsystem, just wanted to make it work in windows. Is there any chance I could substitute vina with smina? its an old fork of vina but woks on windows.

janash commented 1 month ago

You obviously can't use the Python API for smina, but if you know how to do docking with smina and would prefer to substitute it, go for it.

rez3vil commented 1 month ago

@janash Got it. I will try to validate both. Thanks for help.