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jenniening / deltaVinaXGB

This is a machine-learning based protein-ligand scoring function.
https://www.nyu.edu/projects/yzhang/DeltaVina/
GNU General Public License v3.0
49 stars 14 forks source link

Docker functionality #2

Closed nikosep closed 4 years ago

nikosep commented 4 years ago

Since the installation process is time consuming, a Dockerfile has been created to automate the whole procedure. Also an updated README with instructions how to build and run docker env.