2025-04-17 10:39:53,585 - INFO - --- Starting Ligand Comparison Script ---
2025-04-17 10:39:53,738 - INFO - Generating 8192 unique random pairs...
2025-04-17 10:40:05,733 - INFO - Generated 8192 unique pairs.
2025-04-17 10:40:08,867 - INFO - Saved list to unique_smiles_for_vina_SRC_4mxo.txt
2025-04-17 10:40:08,883 - INFO - Saved pairs to generated_pairs_SRC_4mxo.csv
2025-04-17 10:40:08,883 - INFO - --- Intermediate files generated. Run Vina using 'unique_smiles_for_vina_SRC_4mxo.txt' ---
2025-04-17 10:40:08,883 - INFO - --- Update affinity_map below and set run_llm_processing=True ---
2025-04-17 10:40:08,884 - INFO - --- Starting LLM Processing ---
2025-04-17 14:19:42,766 - INFO - affinity [-7.6, -7.9, -6.3, -8.6, -6.9, -6.6, -6.7, -6.9, -6.8, -7.7, -7.0, -6.7, -6.2, -5.9, -6.7, -7.2, -6.2, -6.7, -6.5, -6.5, -6.8, -6.6, -6.3, -6.5, -6.6, -6.3, -6.1, -6.8, -5.8, -7.7, -7.3, -7.2, -6.6, -6.7, -7.6, -6.3, -6.4, -7.6, -6.7, -6.3, -6.3, -7.6, -6.7, -6.1, -6.8, -6.3, -6.8, -7.3, -7.3, -7.8, -6.8, -7.1, -7.4, -7.2, -6.3, -6.8, -7.2, -6.7, -6.5, -7.0, -7.3, -6.5, -6.1, -5.7, -7.3, -6.4, -6.7, -7.2, -6.9, -7.1, -6.7, -6.7, -7.3, -6.7, -6.8, -7.2, -6.2, -6.5, -7.5, -6.9, -7.2, -7.3, -7.0, -6.8, -8.0, -6.5, -6.2, -6.8, -6.5, -7.5, -9.4, -7.5, -7.0, -6.6, -8.0, -6.6, -7.6, -7.2, -7.1, -7.3, -7.4, -6.1, -7.4, -8.1, -6.7, -6.9, -7.0, -6.6, -7.0, -7.7, -6.5, -7.2, -7.0, -6.8, -6.7, -6.4, -7.6, -8.0, -7.5, -7.6, -7.5, -7.6, -7.6, -7.0, -7.8, -6.4, -6.3, -6.8, -6.6, -6.5, -7.4, -6.9, -6.5, -6.2, -6.5, -5.6, -5.8, -6.7, -6.1, -6.8, -7.0, -6.5, -6.0, -6.9, -5.8, -6.8, -7.5, -7.5, -6.3, -6.1, -6.1, -5.9, -6.6, -6.4, -6.7, -7.2, -7.4, -7.0, -7.4, 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2025-04-17 14:19:42,768 - INFO - Loaded 11239 affinity values.
2025-04-17 14:19:42,890 - INFO - Prepared features for 8192 pairs.