1bqt_summary.json

{
  "total_structures": 1,
  "total_time_seconds": 12.42,
  "total_time_minutes": 0.21,
  "time_per_structure": {
    "mean": 12.4208,
    "std": 0.0,
    "min": 12.4208,
    "max": 12.4208
  },
  "output_file": "output/1bqt_interact_scores.json",
  "input_file": "downloads/pdbs/1bqt.cif",
  "start_idx": 0,
  "num_lines": null,
  "device": "cuda",
  "gpu_memory_mb": {
    "mean": 504.37,
    "max": 504.37
  }
}