Under the Hood#

If you want to implement your own atom mapper or free energy procedure, or you want to do something a bit more bespoke, it’s helpful to understand how OpenFE thinks about individual alchemic mutation specifications. A Transformation stores all the information needed to run an alchemic mutation from one chemical system to another and is the basic unit of an OpenFE simulation campaign. Indeed, Transformation objects describe the edges of the graph in the AlchemicalNetwork class.