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julie-forman-kay-lab / IDPConformerGenerator

Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
https://idpconformergenerator.readthedocs.io/
Apache License 2.0
15 stars 6 forks source link

Install fails due to `idpccp` on Windows #275

Open erik-s99 opened 2 months ago

erik-s99 commented 2 months ago

During the installation on a Windows computer, an error occurs with the command "python setup.py develop --no-deps" from the installation instructions. Afterwards I cannot execute any commands in Conda even after activating "idpconfgen". I get the error message "Command not found".

Screenshot 2024-04-17 120302

menoliu commented 2 months ago

Hi @erik-s99 , the preferred way of using IDPConformerGenerator on Windows is through WSL (Windows Subsystem for Linux). Since development/usage/testing has been done on Ubuntu 22.04 LTS both natively and through WSL 2.0.

It seems like there's a conflict between your Visual Studio paths and idpconfgen environment from that error though...

joaomcteixeira commented 2 months ago

Hi @erik-s99 ,

Thanks for opening this issue. I support the answer provided by @menoliu. Additionally, it seams the problem comes when compiling the FASPR C++ extension. You can try to overcome that by replacing the following lines on setup.py with a simple pass statement, just so that the code does not try to install FASPR. Please note if you do so, and it works, you won't have FASPR to compact sidechains. We always suggest people use MC-SCE for side chains. But if you disable those lines it becomes mandatory.

https://github.com/julie-forman-kay-lab/IDPConformerGenerator/blob/8b6fb3fb825bf16ac91d23c196c40086a3dbba26/setup.py#L17-L26

Please also remember this is a research-funded project and we do not provide support for Windows. We are trying to help you but for us to provide more in-depth help we suggest you migrate to Linux or MAC at least.

Cheers,