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
  • Default Settings
  • Arguments
    • Database
    • Core
    • Ligand
    • QD
• Bond Dissociation Energy
  • Default Settings
  • Arguments
  • Arguments - Job Customization
• Type Aliases
  • Aliases