Optimizer

class Optimizer[source]

Bases: object

An abstract base class for optimizers.

An optimizer is used to change the structure of the molecule under construction to be more realistic.

Methods

optimize(state)

Optimize the structure of a molecule under construction.

optimize(state)[source]

Optimize the structure of a molecule under construction.

Parameters

state (ConstructionState) – The molecule being constructed.

Returns

The optimized construction state.

Return type

ConstructionState