stko.OptimizerSequence

class stko.OptimizerSequence(*optimizers)[source]

Bases: Optimizer

Applies optimizers in sequence.

Parameters:: optimizers (Optimizer) – A number of optimizers, each of which gets applied to a molecule, based on the order given.

Examples

Let’s say we want to embed a molecule with ETKDG first and then minimize it with the MMFF force field.

import stk
import stko

mol = stk.BuildingBlock('NCCCN', [stk.PrimaryAminoFactory()])
optimizer = stko.OptimizerSequence(stko.ETKDG(), stko.MMFF())
mol = optimizer.optimize(mol)

Methods

optimize

Optimize mol.

optimize(mol)[source]

Optimize mol.

Parameters:: mol (MoleculeT) – The molecule to be optimized.
Returns:: The optimized molecule.
Return type:: MoleculeT