Welcome to OpenFE’s documentation!

Contents:

• Installation
  • Installing openfe
  • Optional dependencies
  • Testing your installation
• Tutorials
• User Guide
  • Introduction
  • Core Models
  • Simulation Setup
  • Execution
  • Working with Results
  • Using the CLI
• Cookbook
  • Dumping a Transformation to JSON
• API docs
  • SmallMoleculeComponent
  • LigandAtomMapping
  • LigandNetwork
  • LigandAtomMapper
• The openfe command line interface
  • quickrun command
  • plan-rhfe-network command
  • plan-rbfe-network command

Indices and tables

• Index

• Module Index

• Search Page