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- title: Cetane Number Predictor
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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 cetane number 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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- ## Model Details
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-
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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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-
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- ## Example SMILES
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-
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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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