Update README.md

README.md

@@ -11,9 +11,58 @@ pinned: false
 short_description: Predict Cetane Number from SMILES
 ---
 
-# Welcome to Streamlit!
+# Cetane Number Predictor ⛽
 
-Edit `/src/streamlit_app.py` to customize this app to your heart's desire. :heart:
+Predict cetane numbers from SMILES strings using machine learning.
 
-If you have any questions, checkout our [documentation](https://docs.streamlit.io) and [community
-forums](https://discuss.streamlit.io).
+## 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 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
+
+## Model Details
+
+- **Input**: SMILES strings (molecular structure representation)
+- **Output**: Cetane number (0-150 scale)
+- **Features**: 
+  - Morgan fingerprints (2048 bits, radius=2)
+  - 208 RDKit molecular descriptors
+  - Feature selection (top 300 important features)
+- **Training**: Experimental cetane number data from fuel database
+
+## Example SMILES
+
+| SMILES | Name | Typical CN |
+|--------|------|-----------|
+| `CCCCCCCCCCCCCCCC` | Hexadecane | ~100 |
+| `CC(C)CCCCC` | Isoheptane | ~30 |
+| `CCCCCCCC` | Octane | ~65 |
+
+## 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}
+}