Merge branch 'main' of hf.co:datasets/CataAI/PoseX

README.md

@@ -6,9 +6,18 @@ language:
 - en
 tags:
 - biology
+
+configs:
+- config_name: benchmark
+  data_files:
+  - split: test
+    path:
+    - "astex_benchmark.csv"
+    - "posex_self_dock_benchmark.csv"
+    - "posex_cross_dock_benchmark.csv"
 ---
-                                                
-The dataset comprises three sub-datasets in total:
+The file `posex_set.zip` contains processed dataset for docking evaluation, while `posex_cif.zip` contains the raw CIF files from RCSB PDB. For information about creating a dataset from scratch, please refer to the data construction [code](https://github.com/CataAI/PoseX/tree/master/dataset).                                                
+The processed 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. 
@@ -27,7 +36,7 @@ Each folder contains the following files:
 
 The folder structure is:
 ```plaintext
-  posex/
+  posex_set/
   ├── astex_diverse_set/
   │   ├── 2BSM_BSM/
   │   │   ├── 2BSM_BSM_ligand_start_conf.sdf