LigandForge/config.yml at main · Islamomar-1/LigandForge · GitHub

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# config/run.yml
# Docking run configuration for your local system

box:
  center_x: 0.6898
  center_y: 64.81
  center_z: 83.37
  size_x: 12
  size_y: 12
  size_z: 12

vina:
  exhaustiveness: 8
  num_modes: 9
  energy_range: 3
  seed: 42   # reproducibility, change/remove if you want different random search

chemistry:
  geometry_method: ETKDGv3+UFF   # or ETKDGv3+MMFF
  force_field: UFF               # UFF or MMFF
  minimize_steps: 200

policy:
  skip_if_has_result: true
  max_retries: 2
  sleep_between_retries: 2

admet_rules:
  lipinski: true
  veber: true
  egan: false
  ghose: false
  hard_fail: false

tools:
  meeko_cmd: "mk_prepare_ligand.py.exe"
  vina_cmd: "./vina_1.2.7_win.exe"