API docs#

gufe.components

The building blocks for defining systems

gufe.mapping

Defining the relationship between different components

gufe.protocols

Defining processes for performing estimates of free energy differences

gufe.settings

General models for defining the parameters that protocols use

gufe.storage

How to store objects across simulation campaigns

gufe.transformations

A chemical system and protocol combined form a Transformation

gufe.visualization

Tools for visualizing various Gufe objects

gufe.chemicalsystem

gufe.custom_codecs

gufe.custom_json

gufe.custom_typing

gufe.ligandnetwork

gufe.molhashing

gufe.network

gufe.tokenization

The machinery for tokenizing gufe objects live in this module.

gufe.utils