stko.MMFF

class stko.MMFF(ignore_inter_interactions=True)

Bases: Optimizer

Use the MMFF force field in rdkit to optimize molecules.

See also

• rdkit: https://www.rdkit.org/

Warning

this optimizer seems to be machine dependant, producing different energies after optimisation on Ubunut 18 vs. Ubuntu 20.

Examples

import stk
import stko

mol = stk.BuildingBlock('NCCNCCN')
mmff = stko.MMFF()
opt_mol = mmff.optimize(mol)

Methods

optimize

Optimize mol.

Parameters:

ignore_inter_interactions (bool)

optimize(mol)

Optimize mol.

Parameters:

mol (MoleculeT) – The molecule to be optimized.

Returns:

The optimized molecule.

Return type:

MoleculeT