Update README.md

README.md

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-license: cc-by-4.0
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+---
+license: cc-by-4.0
+size_categories:
+- 1K<n<10K
+---
+                                                
+The dataset comprises three sub-datasets in total:
+- The Astex Diverse set was curated by Hartshorn et al. [1] and contains 85 cases, it was reprocessed to adapt to our evaluation process. 
+- The PoseX Self-Docking set was curated by us using the PDB and contains 718 cases. 
+- The PoseX Cross-Docking set was curated by us using the PDB and contains 1312 pairs. 
+
+For each protein-ligand complex, there is one folder named after the PDB identifier and the CCD identifier (PDB_CCD). 
+
+Each folder contains the following files: 
+1. PDB file PDB_CCD_protein.pdb: The protein structure without the ligand, without solvents, and with all cofactors. 
+2. SDF file PDB_CCD_ligands.sdf: All instances of the ligand. 
+3. SDF file PDB_CCD_ligand.sdf: One instance of the ligand.
+4. SDF file PDB_CCD_ligand_start_conf.sdf: One generated molecule conformation for the ligand. 
+5. JSON file PDB_CCD.json: Input JSON file for AlphaFold 3 
+6. PDB file PDB_CCD_ref_protein.pdb (unique to Cross-Docking set): The reference protein structure.
+7. TXT file group_id.txt (unique to Cross-Docking set): Group information  
+8. In folder posex_self_docking_set and posex_cross_docking_set, a csv file named qtm.csv contains pocket structure similarity which is calculated for each evaluation data point relative to the training data.
+
+The folder structure is:
+```plaintext
+  posex/
+  ├── astex_diverse_set/
+  │   ├── 2BSM_BSM/
+  │   │   ├── 2BSM_BSM_ligand_start_conf.sdf
+  │   │   ├── 2BSM_BSM_ligand.sdf
+  │   │   ├── 2BSM_BSM_ligands.sdf
+  │   │   ├── 2BSM_BSM_protein.sdf
+  │   │   └── 2BSM_BSM.json
+  │   └── ...
+  ├── posex_self_docking_set/
+  │   ├── 5S9U_FAD/
+  │   │   ├── 5S9U_FAD_ligand_start_conf.sdf
+  │   │   ├── 5S9U_FAD_ligand.sdf
+  │   │   ├── 5S9U_FAD_ligands.sdf
+  │   │   ├── 5S9U_FAD_protein.pdb
+  │   │   └── 5S9U_FAD.json
+  │   ├── qtm.csv
+  │   └── ...
+  ├── posex_cross_docking_set/
+  │   ├── 5SAU_1IJ/
+  │   │   ├── 5SAU_1IJ_ligand_start_conf.sdf
+  │   │   ├── 5SAU_1IJ_ligand.sdf
+  │   │   ├── 5SAU_1IJ_ligands.sdf
+  │   │   ├── 5SAU_1IJ_protein.pdb
+  │   │   ├── 5SAU_1IJ_ref_protein.pdb
+  │   │   ├── 5SAU_1IJ.json
+  │   │   └── group_id.txt
+  │   ├── qtm.csv
+  └── └── ...
+```
+
+References:
+
+[1] Hartshorn MJ, Verdonk ML, Chessari G, Brewerton SC, Mooij WTM, Mortenson PN, et al. Diverse, high-quality test set for the validation of protein-ligand docking performance. J Med Chem. 2007 Feb 1;50(4):726–41.