upload dud-e

README.md

@@ -25,6 +25,9 @@ The dataset consists of 1,492 proteins, 394,190 molecules, and 583,960 positive
 ### LIT-PCBA
 The dataset consists of 1,452 proteins, 375,120 molecules, and 548,294 positive pairs for training; 326 proteins, 97,213 molecules, and 143,088 positive pairs for validation; 15 proteins, 404,586 molecules, and 2,776,973 pairs (positives and negatives) for testing. The training and validation datasets were generated using a filtered version of the ChEMBL dataset. The test set is the [LIT-PCBA dataset](https://pubs.acs.org/doi/10.1021/acs.jcim.0c00155).
 
+### DUD-E
+The dataset consists of 1,271 proteins, 286,995 molecules, and 403,822 positive pairs for training; 257 proteins, 62,918 molecules, and 81,622 positive pairs for validation; 102 proteins, 1,200,431 molecules, and 1,434,015 pairs (positives and negatives) for testing. The training and validation datasets were generated using a filtered version of the ChEMBL dataset. The test set is the [DUD-E dataset](https://pubs.acs.org/jmcmar/article/55/14/6582/1638890/Directory-of-Useful-Decoys-Enhanced-DUD-E-Better).
+
 ## Dataset Usage
 
 ### ChEMBL
@@ -45,6 +48,15 @@ from datasets import load_dataset
 dataset_dict = load_dataset("SaeedLab/BindScreen", data_dir="lit_pcba")
 ```
 
+### DUD-E
+
+Use the code below to load the DUD-E dataset. 
+```py
+from datasets import load_dataset 
+
+dataset_dict = load_dataset("SaeedLab/BindScreen", data_dir="dude")
+```
+
 ## Citation
 
 The paper is under review. As soon as it is accepted, we will update this section.

dude/test.parquet

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dude/train.parquet

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dude/valid.parquet

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