Group selfies

[xiaomuou620]

plan workflow:

• Automated Extraction Method to Generate Rational Functional Groups: fragment_mols
• Decompose SMILES Molecules → [benzene][carboxylic acid]
• Convert to Numerical Feature Matrix → One-hot, Embedding, Word2Vec, Doc2Vec
  Train Model
• Identify Feature Importance (e.g., Random Forest)
• SHAP (SHapley Additive exPlanations)