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1799d73 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | # 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)
└── crossdocked_test/ # Test set files (100 protein-ligand complexes)
└── [protein_dirs]/
├── *.pdb # Protein structure
└── *.sdf # Ligand structure
```
## Dataset Statistics
- **Total Entries**: 166,500 protein-ligand complexes
- **Test Set**: 100 complexes
- **Format**: LMDB database with pickled EasyDict objects
## Data Fields
Each entry in the LMDB database contains:
- `protein`: Protein structure data (element, positions, backbone info, atom names, etc.)
- `ligand`: Ligand molecule data (SMILES, element, positions, bonds, features, etc.)
- `entry`: Metadata list
- `id`: Unique identifier
## Citation
If you use this dataset, please cite the original CrossDocked paper:
## License
Please refer to the original CrossDocked dataset license.
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