CAT
latest
  • Compound Attachment Tool 0.11.0
  • 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
    • Multi-ligand attachment
    • Subset Generation
CAT
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CAT Documentation

For a more detailed description of the CAT compound builder read the documentation. The documentation is divided into three parts: The basics, further details about the input cores & ligands and finally a more detailed look into the customization of the various jobs.

  • General Overview & Getting Started
    • Default Settings
    • Verbose default Settings
    • Maximum verbose default Settings
  • path
    • Default Settings
    • Arguments
  • input_cores & input_ligands
    • Default Settings
    • Optional arguments
  • Optional
    • Index
    • Default Settings
    • Arguments
      • Database
      • Core
      • Ligand
      • QD
  • Bond Dissociation Energy
    • Default Settings
    • Arguments
    • Arguments - Job Customization
      • Index
      • API
  • Type Aliases
    • Aliases
  • The Database Class
    • Index
    • API
  • The PDBContainer Class
    • Index
    • API
    • API: Miscellaneous Methods
    • API: Object Interconversion
    • API: Set Operations
  • Data Types
    • Index
    • API
  • HDF5 Access Logging
    • Index
    • API
  • HDF5 Property Storage
    • Index
    • API
  • Context Managers
    • Index
    • API
  • Ensemble-Averaged Activation Strain Analysis
    • Strain/Distortion
    • Interaction
    • Total Energy
    • Examples
    • activation_strain
  • Recipes
    • nanoCAT.recipes.mark_surface
      • Index
      • API
    • nanoCAT.recipes.bulk
      • Index
      • API
    • nanoCAT.recipes.surface_dissociation
      • Index
      • API
    • nanoCAT.recipes.charges
      • Index
      • API
    • nanoCAT.recipes.coordination_number
      • Index
      • API
    • Index
    • API
    • nanoCAT.recipes.multi_ligand_job
    • nanoCAT.recipes.mol_filter
      • Index
      • API
    • nanoCAT.recipes.cdft_utils
      • Index
      • API
    • nanoCAT.recipes.entropy
      • Index
      • API
    • nanoCAT.recipes.fast_sigma
      • Index
      • API
  • Multi-ligand attachment
  • Subset Generation
    • Index
    • API
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© Copyright 2022, B. F. van Beek & J. Belic. Revision 4474c7e5.

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