Containers

Ensemble contain Conformer, which contain stk.BuildingBlock.

• Conformer
• Ensemble

You can optimise and calculate energies for the ensemble based on ensembles.py, using the following classes to contain user-defined methods or those in stko

• EnergyCalculator
• Optimiser

Example:

import stk
import bbprepared

bb = stk.BuildingBlock(smiles="C1=CC=C(C=C1)C2=CC=CC=C2")
generator = bbprepared.generators.ETKDG(num_confs=30)
ensemble = generator.generate_conformers(bb)
conformers = list(ensemble.yield_conformers())