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jamesgleave / DD_protocol

Official repository for the Deep Docking protocol
MIT License
103 stars 30 forks source link

[Feature Request] Docker Container #4

Closed itsOwen closed 2 years ago

itsOwen commented 2 years ago

Hello James and the devs,

Is there a way you guys can make a working docker container for everyone to use with SLURM setup. It would help a lot of people.

Thanks

fgentile89 commented 2 years ago

Definitely in our to-do list. Meanwhile, have a look into our GUI https://github.com/jamesgleave/DeepDockingGUI which should be straightforward to use on SLURM clusters, if you like to use Autodock-GPU for docking