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pengxingang / Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
MIT License
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protein_root setting #36

Open zkysfls opened 8 months ago

zkysfls commented 8 months ago

Hello! I want to use the evaluation program to test on the result generated by the sample.py. However, I do not find the './evaluation/pdb_data' in the /evaluation. Also I try to replace it with /crossdocked_pocket10 but it will report error about some pdb files are missing. So I am wondering how should I set this protein_root

pengxingang commented 7 months ago

Hello, the data you mentioned is specifically employed for docking purposes and is not included in the repository. For access to them, you may want to examine the TargetDiff repository, which utilizes the identical test set as Pocket2Mol. Additionally, the repository offers the corresponding PDB files for docking (in the test_set.zip file).