AngelRuizMoreno/Jupyter_Dock

Autodock-GPU

jixing475 opened this issue · 1 comments

jixing475 commented

Hi, Can the Autodock-GPU be supported?

AngelRuizMoreno commented

Hi jixing475,

In theory, the AutoDock-GPU executable, like the other tools, can be set up and run directly in the notebook (Vina, Smina, LeDock). Nonetheless, I haven't tested the tool either inside or outside of Jupyter Dock. If you could generate the protocol, I would be happy to include the notebook for AutoDock-GPU.

Best wishes.