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Update UsageNotes_Potency.md

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UsageNotes_Potency.md CHANGED
@@ -11,7 +11,7 @@ python3 potency_inference.py
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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 column:**
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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
@@ -25,18 +25,18 @@ python3 potency_inference.py
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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 if model uses them
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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 Prompts)
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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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- - Whether XGBoost uses docking scores
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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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