DeepAR

DeepAR can be widely used for performing high-throughput identification of AR antagonists in an economic manner.

Dependency

The packages that this program depends on are
scikit-learn==0.24.1 or higher.
jpype1
torch==1.9.1
xgboost==0.90

You can run following command in terminal.
pip install scikit-learn==0.24.1
pip install jpype1
pip install torch==1.9.1
pip install xgboost==0.90

How to use DeepAR

1. Copy your SMILES file into ./input and change the name to smiles.csv
   
2. Run command
   python DeepAR.py
3. The result including SMILE, label and probability will be saved in ./output/predicted_result.csv