generating new molecules using custom pocket

[liang2508]

Hello, Good job! But if I want to generate molecules using my own protein pdb, what is the process step?

Thank you for your kind reply.

[BL-Lac149597870]

Hi, thank you for your interest!

If you'd like to generate molecules using your own protein PDB file, you just need to modify the path to your protein structure here:

KGDiff/scripts/sample_for_pocket.py

Line 107 in ad893fc

data = pdb_to_pocket_data(args.protein_root, protein_fn, ligand_fn)

Simply replace the original file path with the path to your own PDB file.

Let us know if you run into any issues!

Best,
Hao Qian