Choice of binding site or whole protein docking?
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Tonylac77 commented
Hi,
I was wondering if it was possible to select a specific binding site with this software or if it is limited to whole protein docking. Thanks for your insight.
Cheers,
Tony
luwei0917 commented
yes. you can specific the binding site. (for example changing "pocket_coms = pocket[['center_x', 'center_y', 'center_z']].values" to the pocket you specified in line 23 of https://github.com/luwei0917/TankBind/blob/main/examples/prediction_example_using_PDB_6hd6.ipynb