Update UsageNotes_Potency.md
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UsageNotes_Potency.md
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- ligand_smiles (or SMILES, smiles, canonical_smiles) - Chemical structure in SMILES format
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- protein_sequence (or PROTEIN_SEQ, protein_seq, sequence) - Amino acid sequence
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**Optional
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- pIC50 (or pic50, PIC50) - Ground truth binding affinity values (enables metric calculation)
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### 2. Neural Network Model Files
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- XGBoost model (.json or .pkl) - Trained gradient boosting model
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- Feature scaler (.pkl) - StandardScaler for descriptor normalization
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- Descriptor list (.txt) - Names of RDKit molecular descriptors
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- Docking scores CSV (optional) - Pre-computed docking scores
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- Columns: ligand_smiles, protein_sequence, docking_score
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### 4. Stacking Model File
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- Ridge regression model (.pth) - Meta-learner that combines predictions
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### 5. User Selections (Interactive
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- Model type: GNN or GPFT
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- Split strategy: Random or Scaffold (must match training)
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## Generated Outputs
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- ligand_smiles (or SMILES, smiles, canonical_smiles) - Chemical structure in SMILES format
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- protein_sequence (or PROTEIN_SEQ, protein_seq, sequence) - Amino acid sequence
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**Optional:**
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- pIC50 (or pic50, PIC50) - Ground truth binding affinity values (enables metric calculation)
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### 2. Neural Network Model Files
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- XGBoost model (.json or .pkl) - Trained gradient boosting model
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- Feature scaler (.pkl) - StandardScaler for descriptor normalization
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- Descriptor list (.txt) - Names of RDKit molecular descriptors
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- Docking scores CSV (optional) - Pre-computed docking scores
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- Columns: ligand_smiles, protein_sequence, docking_score
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### 4. Stacking Model File
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- Ridge regression model (.pth) - Meta-learner that combines predictions
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### 5. User Selections (Interactive)
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- Model type: GNN or GPFT
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- Split strategy: Random or Scaffold (must match training)
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- If XGBoost model uses docking scores
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## Generated Outputs
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