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luost26 / 3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
MIT License
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Information about dataset #7

Open ss62171 opened 2 years ago

ss62171 commented 2 years ago

Hi, Can you please explain the data structure of crossdocked_pocket10? For example: 1eqc_A_rec_1eqc_cts_lig_tt_docked_0_pocket10.pdb So here if we split using _ what are the terms like 1eqc, cts etc.

Same for .sdf files like 4m81_A_rec_4m81_glf_lig_tt_min_0.sdf

Also how did you convert crossdocked original dataset to this pocket dataset and then how to dump data into index.pkl file? Thanks