model:
  type: flag
  checkpoint: ./logs/denovo/flag/flag_2024_05_16__21_58_22/checkpoints/264000.pt

data:
  batch_size: 1
  test: 
    name: pl_arfg
    raw_path: ./data/case_study
    split_path: ./data/case_study/split_by_name.pt
    processed_dir: ./data/case_study/processed/
    transform:
      - type: featurize_protein_fa
      - type: remove_ligand
      - type: init_empty_mol
        mode: basic
      - type: merge
        keys: 
        - protein
        - ligand
        to_graph: false


sampling:
  seed: 2022
  num_samples: 500
  translate: false

reconstruct:
  basic_mode: true