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
- 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