Skip to main content
Ctrl+K

gufe documentation

Site Navigation

  • Guide to GUFE
  • API docs
  • gufe Change Log

Site Navigation

  • Guide to GUFE
  • API docs
  • gufe Change Log

Section Navigation

  • components
    • component
      • Component
    • explicitmoleculecomponent
      • ExplicitMoleculeComponent
    • proteincomponent
      • ProteinComponent
      • negative_ions
      • positive_ions
    • smallmoleculecomponent
      • SmallMoleculeComponent
    • solventcomponent
      • SolventComponent
  • mapping
    • atom_mapper
      • AtomMapper
    • atom_mapping
      • AtomMapping
    • componentmapping
      • ComponentMapping
    • ligandatommapping
      • LigandAtomMapping
  • protocols
    • protocol
      • Protocol
      • ProtocolResult
    • protocoldag
      • execute_DAG
      • DAGMixin
      • ProtocolDAG
      • ProtocolDAGResult
    • protocolunit
      • Context
      • ProtocolUnit
      • ProtocolUnitFailure
      • ProtocolUnitResult
  • settings
    • models
      • BaseForceFieldSettings
      • OpenMMSystemGeneratorFFSettings
      • Settings
      • SettingsBaseModel
      • ThermoSettings
  • gufe.storage
    • errors
      • ChangedExternalResourceError
      • ExternalResourceError
      • MissingExternalResourceError
    • externalresource
      • base
        • ExternalStorage
        • Metadata
      • filestorage
        • FileStorage
      • memorystorage
        • MemoryStorage
  • transformations
    • transformation
      • NonTransformation
      • Transformation
  • visualization
    • mapping_visualization
      • draw_mapping
      • draw_one_molecule_mapping
      • draw_unhighlighted_molecule
      • BLUE
      • RED
  • chemicalsystem
    • ChemicalSystem
  • custom_codecs
    • default_from_dict
    • inherited_is_my_dict
    • is_npy_dtype_dict
    • is_openff_quantity_dict
    • is_openff_unit_dict
  • custom_json
    • custom_json_factory
    • JSONCodec
    • JSONSerializerDeserializer
  • custom_typing
  • ligandnetwork
    • LigandNetwork
  • molhashing
    • deserialize_numpy
    • serialize_numpy
  • network
    • AlchemicalNetwork
  • tokenization
    • TOKENIZABLE_CLASS_REGISTRY
    • REMAPPED_CLASSES
    • TOKENIZABLE_REGISTRY
    • dict_decode_dependencies
    • dict_encode_dependencies
    • from_dict
    • get_all_gufe_objs
    • get_class
    • import_qualname
    • is_gufe_dict
    • is_gufe_key_dict
    • is_gufe_obj
    • key_decode_dependencies
    • key_encode_dependencies
    • key_renamed
    • modify_dependencies
    • module_qualname
    • nested_key_moved
    • new_key_added
    • old_key_removed
    • register_tokenizable_class
    • to_dict
    • tokenize
    • GufeKey
    • GufeTokenizable
  • utils
    • ensure_filelike
  • API docs

molhashing#

Functions

deserialize_numpy

Convert a string representation to a numpy array

serialize_numpy

Convert a numpy array to a string for serialisation

previous

LigandNetwork

next

deserialize_numpy
Show Source

© Copyright 2022, The OpenFE Development Team.

Created using Sphinx 8.1.3.

Built with the PyData Sphinx Theme 0.14.4.