stko.UFF

class stko.UFF(ignore_inter_interactions=True)

Bases: Optimizer

Use the UFF force field in rdkit to optimize molecules.

Warning

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

See also

• rdkit: https://www.rdkit.org/

Examples

import stk
import stko

mol = stk.BuildingBlock('NCCNCCN')
uff = stko.UFF()
opt_mol = uff.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