How to run Uni-Dock v2 with docker?

[jeremycheminf]

Summary

Hello
I was looking to use docker to run Uni-Dock v2 with docker, is it how you exposed it to Bohrium?
However, I can pull the image, but then not sure how to run the scripts which are in the readme inside the docker image. I pulled unidock2 and unicore.
Thank you

Uni-Mol Version

Uni-Dock v2

Details

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[ZhouGengmo]

First, I would like to confirm whether you are referring to Uni-Mol Docking V2 or Uni-Dock2, because these are two different projects.

If your question is about Uni-Dock2, please refer to the official repository for usage and docker instructions:
https://github.com/dptech-corp/Uni-Dock2

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If you are trying to run Uni-Mol Docking V2, the environment requirements for Uni-Mol Docking V2 are listed here:
https://github.com/deepmodeling/Uni-Mol/blob/main/unimol_docking_v2/README.md#dependencies

To summarize, you only need:

• the Uni-Core docker image
• rdkit==2022.9.3
• biopandas==0.4.1

After entering the Uni-Core docker container, you can set up Uni-Mol Docking V2 with:

git clone https://github.com/deepmodeling/Uni-Mol.git
cd Uni-Mol/unimol_docking_v2

Then you can run scripts such as:

bash train.sh   # requires preprocessed training data
bash demo.sh

[jeremycheminf]

Hi
Sorry for the confusion, yes it's for Uni-Mol Docking V2
I'll try with your instructions, thank you.