Recipes

• nanoCAT.recipes.mark_surface
  • Index
  • API
    • replace_surface()
• nanoCAT.recipes.bulk
  • Index
  • API
    • bulk_workflow()
    • fast_bulk_workflow()
• nanoCAT.recipes.surface_dissociation
  • Index
  • API
    • dissociate_surface()
    • dissociate_bulk()
    • row_accumulator()
• nanoCAT.recipes.charges
  • Index
  • API
    • get_lig_charge()
• nanoCAT.recipes.coordination_number
  • Index
  • API
    • get_coordination_number()
    • coordination_outer()
• Index
• API
  • add_ligands()
  • export_dyes()
  • sa_scores()
• nanoCAT.recipes.multi_ligand_job
• nanoCAT.recipes.mol_filter
  • Index
  • API
    • get_mol_length()
    • filter_mol()
    • filter_data()
• nanoCAT.recipes.cdft_utils
  • Index
  • API
    • run_jobs()
    • get_global_descriptors()
    • cdft
• nanoCAT.recipes.entropy
  • Index
  • API
    • get_entropy()
• nanoCAT.recipes.fast_sigma
  • Index
  • API
    • run_fast_sigma()
    • get_compkf()
    • read_csv()
    • sanitize_smiles_df()