CoolFace
Apppublic

StarRambo/QSAR

sourceHugging Faceupdated 1y agoView on Hugging Face
0likes
App README

QSAR pIC50 Predictor App

This Streamlit app predicts pIC50 values from SMILES strings using a trained Random Forest model and RDKit-generated ECFP4 fingerprints.

Features

  • —🧪 Enter a single SMILES and view structure + predicted pIC50
  • —📄 Upload a CSV file with a 'SMILES' column to get batch predictions
  • —💾 Download your results with predicted pIC50 values

Deployment on Hugging Face Spaces

  1. 1.Go to Hugging Face Spaces and click "Create new Space".
  2. 2.Choose:
  3. 3.SDK: Streamlit
  4. 4.Hardware: CPU
  5. 5.Runtime: Use a environment.yml
  6. 6.Upload the following files:
  7. 7.app.py
  8. 8.rf_model.pkl
  9. 9.environment.yml
  10. 10.Wait for the environment to build and launch.

🧠 Developed by Aditya Gurav