API docs

API Contents:

• GUFE Components
  • Component base class
    • Component
  • Small Molecule Component
    • SmallMoleculeComponent
  • Protein Component
    • ProteinComponent
  • Solvent Component
    • SolventComponent
  • Chemical System
    • ChemicalSystem
• GUFE Protocol API
  • Alchemical transforms and their results
    • Protocol
    • ProtocolResult
  • Directed acylic graphs of work
    • ProtocolDAG
    • ProtocolDAGResult
  • Individual units of work
    • ProtocolUnit
    • ProtocolUnitResult
    • ProtocolUnitFailure
• GUFE Transformation API
  • Alchemical network edges
    • Transformation
    • NonTransformation
  • Alchemical Networks
    • AlchemicalNetwork
• GUFE Settings API
  • Settings Object
    • SettingsBaseModel
    • ThermoSettings
    • BaseForceFieldSettings
    • OpenMMSystemGeneratorFFSettings
    • Settings
• GUFE Serialization API
  • GufeTokenizable
    • GufeTokenizable.serialization_migration()
    • GufeTokenizable.logger
    • GufeTokenizable.key
    • GufeTokenizable.defaults()
    • GufeTokenizable.to_dict()
    • GufeTokenizable.from_dict()
    • GufeTokenizable.to_keyed_dict()
    • GufeTokenizable.from_keyed_dict()
    • GufeTokenizable.to_shallow_dict()
    • GufeTokenizable.from_shallow_dict()
    • GufeTokenizable.copy_with_replacements()
  • Serialization migration
    • new_key_added()
    • old_key_removed()
    • key_renamed()
    • nested_key_moved()