stk.Optimizer
- class stk.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 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: