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gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
https://arxiv.org/abs/2210.01776
MIT License
1.09k stars 263 forks source link

Docking refinement with DiffDock #135

Open DT6A opened 1 year ago

DT6A commented 1 year ago

Hello, thanks for your work!

Is it possible to run non-blind docking using partial diffusion, for example (maybe some code snippet is available)? E.g., I know some approximate position of the docking site but don't know it exactly and it is also needed to rotate ligand somehow.

Thank you

DT6A commented 1 year ago

Is it OK to remove initial random translations and to do something like this in inference? tr_schedule = get_t_schedule(inference_steps=args.inference_steps + 5)[-args.inference_steps:]

key262yek commented 1 year ago

It's quite late, but in my use, I saved ligand_center in inference_utils.py, and remove random_init function from inference.py and set the initial position to ligand_center - protein_center