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patrickbryant1 / Umol

Protein-ligand structure prediction
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Create environemnt.yml #6

Closed mainguyenanhvu closed 7 months ago

mainguyenanhvu commented 7 months ago

I add a yml file to create conda env faster.

patrickbryantlab commented 7 months ago

Hi, We appreciate the yml file, but there seem to be many packages that are not used in umol installed(?). We would like to keep the installation as flexible as possible so we simply list the packages for local installation.

mainguyenanhvu commented 7 months ago

I created a completely new conda environment and installed following your instruction. After that, I exported to yml file. Therefore, I think there is no redundant package.

patrickbryantlab commented 7 months ago

I think that when you export the env, you include packages specific to your local system. This is why the yml has to be defined only based on the packages that are to be installed.

mainguyenanhvu commented 7 months ago

Let me check that. However, I would like to ask you how to check whether these packages come from activated conda environment because I only activate base and umol environment?

patrickbryant1 commented 7 months ago

Hi, We provide the possibility to install the packages in any type of virtual environment. I can't help you with your pull request - it is up to you to provide all information if you want to suggest improvements. As of now, we will not include a yml.