README.md

metadata

title: Cetane Number and YSI Predictor
emoji: ⛽
colorFrom: blue
colorTo: green
sdk: streamlit
sdk_version: 1.28.0
app_file: src/streamlit_app.py
pinned: false

Cetane Number and YSI Predictor ⛽

Predict cetane numbers from SMILES strings using machine learning.

Features

• 🔬 Single Prediction: Enter one SMILES string to get instant cetane number prediction
• 📊 Batch Prediction: Upload CSV files with multiple SMILES for bulk predictions
• 📈 Visual Analysis: View molecular structures and prediction distributions
• 📥 Export Results: Download predictions as CSV

How to Use

Single Prediction

1. Go to the "Single Prediction" tab
2. Enter a SMILES string (e.g., CCCCCCCCCCCCCCCC)
3. Click "Predict"
4. View your Cetane Number and YSI prediction!

Batch Prediction

1. Go to the "Batch Prediction" tab
2. Upload a CSV file with a SMILES column
3. Click "Predict All"
4. Download results with predictions

Citation

If you use this model in your research, please cite:

@misc{cn_predictor_2025,
  author = {Salvina Zahir},
  title = {Cetane Number Predictor},
  year = {2025},
  publisher = {HuggingFace},
  url = {https://huggingface.co/spaces/SalZa2004/cn-predictor}
}