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ketatam / DiffDock-PP

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
https://arxiv.org/abs/2304.03889
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PDB viz code #6

Closed slieped closed 1 year ago

slieped commented 1 year ago

Hi (again)

It seems that the code for visualization (in main_inf.py) is commented. Not clear what should be un-commented in order to visualze the output .pdb of the estimates. Inisghts?

V

ketatam commented 1 year ago

Hi!

the commented code is just legacy code from previous experiments and is not meant for visualization, sorry for the confusion.

In order to get the visualization, you should pass the visualize_first_n_samples and visualization_dir arguments to the sample function in this line, for example. This will save the pdb files of the complex at each time step of the reverse diffusion process to the visualization folder.

Let me know if you need any further help.