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README.md
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title: Cetane Number Predictor
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emoji: ⛽
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# Cetane Number Predictor ⛽
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Predict cetane numbers from SMILES strings using machine learning.
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1. Go to the "Single Prediction" tab
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2. Enter a SMILES string (e.g., `CCCCCCCCCCCCCCCC`)
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3. Click "Predict"
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4. View your
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### Batch Prediction
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1. Go to the "Batch Prediction" tab
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3. Click "Predict All"
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4. Download results with predictions
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## Model Details
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- **Input**: SMILES strings (molecular structure representation)
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- **Output**: Cetane number (0-150 scale)
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- **Features**:
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- Morgan fingerprints (2048 bits, radius=2)
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- 208 RDKit molecular descriptors
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- Feature selection (top 300 important features)
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- **Training**: Experimental cetane number data from fuel database
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## Example SMILES
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| SMILES | Name | Typical CN |
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|--------|------|-----------|
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| `CCCCCCCCCCCCCCCC` | Hexadecane | ~100 |
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| `CC(C)CCCCC` | Isoheptane | ~30 |
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| `CCCCCCCC` | Octane | ~65 |
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## Citation
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title: Cetane Number and YSI Predictor
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emoji: ⛽
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colorFrom: blue
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colorTo: green
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---
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# Cetane Number and YSI Predictor ⛽
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Predict cetane numbers from SMILES strings using machine learning.
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1. Go to the "Single Prediction" tab
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2. Enter a SMILES string (e.g., `CCCCCCCCCCCCCCCC`)
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3. Click "Predict"
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4. View your Cetane Number and YSI prediction!
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### Batch Prediction
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1. Go to the "Batch Prediction" tab
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3. Click "Predict All"
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4. Download results with predictions
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## Citation
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