stko.ETKDG

class stko.ETKDG(random_seed=12)

Bases: Optimizer

Uses ETKDG v2 algorithm in rdkit to optimize a structure.

See also

• ETKDG: http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5b00654

• rdkit: https://www.rdkit.org/

Parameters:

random_seed (int) – The random seed to use.

Examples

import stk
import stko

mol = stk.BuildingBlock('NCCNCCN')
etkdg = stko.ETKDG()
opt_mol = etkdg.optimize(mol)

Methods

optimize

Optimize mol.

optimize(mol)

Optimize mol.

Parameters:

mol (MoleculeT) – The molecule to be optimized.

Returns:

The optimized molecule.

Return type:

MoleculeT