Dataset · Hugging Face

THU-ATOM/crossdocked

Name: crossdocked
Creator: THU-ATOM
Keywords: region:us

CrossDocked Dataset This dataset contains protein-ligand complexes from the CrossDocked database. Dataset Structure crossdocked/ ├── pl/ │ ├── crossdocked_v1.1_rmsd1.0_pocket10_processed_fullatom.lmdb # Main LMDB database (166,500 entries) │ ├── crossdocked_v1.1_rmsd1.0_pocket10_processed_fullatom.lmdb-lock │ ├── crossdocked_name2id.pt # Mapping from (PDB, SDF) pairs to LMDB indices │ └── split_by_name_10m.pt # Train/Val/Test split (100 test samples)… See the full description on the dataset page: https://huggingface.co/datasets/THU-ATOM/crossdocked.

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Author / organization	THU-ATOM
Downloads	466 (as reported by Hugging Face)
Likes	0
Created	3 November 2025
Last updated at source	8 February 2026

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16 Oct 2026 Description: CrossDocked Dataset This dataset contains protein-ligand complexes from the CrossDocked database. Dataset Structure crossdocked/ ├── pl/ │ ├── crossdocked_v1.1_rmsd1.0_pocket10_processed_fullatom.lmdb # Main LMDB database (166,500 entries) → CrossDocked Dataset This dataset contains protein-ligand complexes from the CrossDocked database. Dataset Structure crossdocked/ ├── pl/ │ ├── crossdocked_v1.1_rmsd1.0_pocket10_processed_fullatom.lmdb # Main LMDB database (166,500 entries)

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