README.md

---
title: Cetane Number and YSI Predictor
emoji: ⛽
colorFrom: blue
colorTo: green
sdk: streamlit
sdk_version: 1.28.0
app_file: src/streamlit_app.py    # ← Change this if your app is in src/
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:

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