CAT
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  • Compound Attachment Tool
  • CAT Documentation
    • General Overview & Getting Started
    • path
    • input_cores & input_ligands
    • Optional
    • Bond Dissociation Energy
    • Type Aliases
    • The Database Class
    • The PDBContainer Class
    • Data Types
    • HDF5 Access Logging
    • HDF5 Property Storage
    • Context Managers
    • Ensemble-Averaged Activation Strain Analysis
    • Recipes
      • nanoCAT.recipes.mark_surface
      • nanoCAT.recipes.bulk
      • nanoCAT.recipes.surface_dissociation
      • nanoCAT.recipes.charges
      • nanoCAT.recipes.coordination_number
      • Index
      • API
      • nanoCAT.recipes.multi_ligand_job
      • nanoCAT.recipes.mol_filter
      • nanoCAT.recipes.cdft_utils
      • nanoCAT.recipes.entropy
      • nanoCAT.recipes.fast_sigma
    • Multi-ligand attachment
    • Subset Generation
CAT
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  • Recipes
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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()
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