Guide to GUFE

Topics:

• GUFE Overview
  • Core data models
  • Ligand network setup
  • Simulation settings
  • Protocols
  • Executors
  • Strategies
  • Core GUFE infrastructure
• Chemical Components and Systems
• The GUFE Protocol System
• Serializing GUFE objects
  • In practice: What a developer needs to do
  • Testing your GufeTokenizable
  • GufeTokenizables must be functionally immutable
  • Supporting custom types in serialization
  • Dumping arbitrary objects to JSON
  • When your object has recursive references
  • Understanding the theory: The GUFE key
  • Deduplication of GufeTokenizables
• The GUFE Storage System