| import argparse |
| import pickle |
| import sys |
| from pathlib import Path |
|
|
| basedir = Path(__file__).resolve().parent.parent.parent |
| sys.path.append(str(basedir)) |
|
|
| from src.sbdd_metrics.evaluation import compute_all_metrics_drugflow |
|
|
| if __name__ == '__main__': |
| p = argparse.ArgumentParser() |
| p.add_argument('--in_dir', type=Path, required=True, help='Directory with samples') |
| p.add_argument('--out_dir', type=str, required=True, help='Output directory') |
| p.add_argument('--reference_smiles', type=str, default=None, help='Path to the .npy file with reference SMILES (optional)') |
| p.add_argument('--gnina', type=str, default=None, help='Path to the gnina binary file (optional)') |
| p.add_argument('--reduce', type=str, default=None, help='Path to the reduce binary file (optional)') |
| p.add_argument('--n_samples', type=int, default=None, help='Top-N sampels to evaluate (optional)') |
| p.add_argument('--exclude', type=str, nargs='+', default=[], help='Evaluator IDs to exclude') |
| p.add_argument('--job_id', type=int, default=0, help='Job ID') |
| p.add_argument('--n_jobs', type=int, default=1, help='Number of jobs') |
| args = p.parse_args() |
|
|
| Path(args.out_dir).mkdir(exist_ok=True, parents=True) |
| if args.job_id == 0 and args.n_jobs == 1: |
| out_detailed_table = Path(args.out_dir, 'metrics_detailed.csv') |
| out_aggregated_table = Path(args.out_dir, 'metrics_aggregated.csv') |
| out_distributions_file = Path(args.out_dir, 'metrics_data.pkl') |
| else: |
| out_detailed_table = Path(args.out_dir, f'metrics_detailed_{args.job_id}.csv') |
| out_aggregated_table = Path(args.out_dir, f'metrics_aggregated_{args.job_id}.csv') |
| out_distributions_file = Path(args.out_dir, f'metrics_data_{args.job_id}.pkl') |
| |
| if out_detailed_table.exists() and out_aggregated_table.exists() and out_distributions_file.exists(): |
| print(f'Data already exist. Terminating') |
| sys.exit(0) |
|
|
| print(f'Evaluating: {args.in_dir}') |
| data, detailed, aggregated = compute_all_metrics_drugflow( |
| in_dir=args.in_dir, |
| gnina_path=args.gnina, |
| reduce_path=args.reduce, |
| reference_smiles_path=args.reference_smiles, |
| n_samples=args.n_samples, |
| exclude_evaluators=args.exclude, |
| job_id=args.job_id, |
| n_jobs=args.n_jobs, |
| ) |
|
|
| detailed.to_csv(out_detailed_table, index=False) |
| aggregated.to_csv(out_aggregated_table, index=False) |
| with open(Path(out_distributions_file), 'wb') as f: |
| pickle.dump(data, f) |
