shinhm0427/smiles_taste

🍭 SMILES Taste Classifier

Predict whether a molecule is Sweet or Bitter using its SMILES string. Built using RDKit, Mordred, scikit-learn, and Streamlit — deployed on Hugging Face Spaces.

🧪 How to use

1. 1.Paste your SMILES string (e.g., C(C1C(C(C(C(O1)O)O)O)O)O)
2. 2.Select a prediction model (XGBoost, Random Forest, MLP, etc.)
3. 3.Click Predict
4. 4.Get your taste prediction! 🍬 or 🍋

🧠 Model Information

• —Trained on ChemTastesDB (Sweetness vs. Bitterness)
• —Descriptors: Mordred (2D), scaled using StandardScaler
• —Models:
• —XGB: XGBoost
• —RF: Random Forest
• —MLP: Multi-layer Perceptron
• —LR: Logistic Regression
• —VOTE: Ensemble voting of all

📦 Requirements

streamlit rdkit mordred scikit-learn xgboost joblib pandas numpy

👩‍🔬 Developer

Made with 💡 by @shinhm0427 Hosted on 🤗 Hugging Face Spaces