Is Pocket2Mol able to generate pockets

pengxingang / Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

MIT License

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Is Pocket2Mol able to generate pockets #19

Closed MaranathaC closed 1 year ago

MaranathaC commented 1 year ago

I am trying to sample for pockets in the testset, but I couldn't find the "crossdocked_pocket10_name2id.pt" file.

My crossdocked_pocket10 and split_by_name.pt are located at /data/

pengxingang commented 1 year ago

Hi, the file crossdocked_pocket10_name2id.pt is automatically generated by the code. You can just remove the crossdocked_pocket10_processed.lmdb and rerun the sampling script. Both the crossdocked_pocket10_processed.lmdb and the crossdocked_pocket10_name2id.py will be generated.