import stjames
from stjames import Molecule
import rowan
# rowan.api_key = ""
conformer_dependent_redox_folder = rowan.create_folder(name="Conformer dependent redox results")
result = rowan.submit_conformer_search_workflow(
initial_molecule=Molecule.from_smiles("CC(C)Cc1ccc(C(=O)c2ccc(O)cc2)cc1"),
folder_uuid=conformer_dependent_redox_folder.uuid,
)
result.wait_for_result()
result.fetch_latest(in_place=True)
redox_potential_workflows = []
for conformer in result.data["conformer_uuids"][:10]:
uuid = conformer[0]
molecule = rowan.retrieve_calculation_molecules(uuid)[0]
stjames_molecule = stjames.Molecule.model_validate(molecule)
redox_potential_workflows.append(
rowan.submit_redox_potential_workflow(
stjames_molecule,
reduction=True,
oxidization=True,
folder_uuid=conformer_dependent_redox_folder.uuid,
)
)
for workflow in redox_potential_workflows:
workflow.wait_for_result()
workflow.fetch_latest(in_place=True)
print([workflow.data["redox_potential"] for workflow in redox_potential_workflows])
