🛠️ API Reference

• Data
• Builder helper
  • approach_flow()
  • generate_approach_snake_file()
  • update_nwindows_config()
• Scheduler
  • FrontEnd
  • Scheduler
  • SlurmScheduler
  • slurm_validation()
• MDP utilities
  • MDP
  • StepMDP
  • make_fep_dir_structure()
• BindFlow’s runners
  • calculate()
• Solvation
  • Solvate
• System Builder
  • CRYST1
  • MakeInputs
  • get_gmx_ff()
  • make_bindflow_dir()
  • system_combiner()
• Tools
  • DotDict
  • archive()
  • center_xtc()
  • config_validator()
  • find_xtc()
  • gmx_command()
  • gmx_runner()
  • input_helper()
  • list_if_file()
  • natsort()
  • paths_exist()
  • readParmEDMolecule()
  • run()
  • sum_uncertainty_propagation()
  • unarchive()