import stjames
import rowan
phenols_to_compute = {
"p-nitrophenol": "Oc1ccc(N(=O)=O)cc1",
"p-(trifluoromethyl)phenol": "Oc1ccc(C(F)(F)F)cc1",
"methyl p-hydroxybenzoate": "COC(=O)c1ccc(O)cc1",
"p-fluorophenol": "Oc1ccc(F)cc1",
"p-chlorophenol": "Oc1ccc(Cl)cc1",
"phenol": "Oc1ccccc1",
"p-cresol": "Oc1ccc(C)cc1",
"p-methoxyphenol": "COc1ccc(O)cc1",
"p-(dimethylamino)phenol": "CN(C)c1ccc(O)cc1",
}
pka_folder = rowan.create_folder(name="phenol pKa results")
workflows = []
for name, smiles in phenols_to_compute.items():
stjames_molecule = stjames.Molecule.from_smiles(smiles)
workflows.append(
rowan.submit_pka_workflow(
stjames_molecule,
name=f"pKa {name}",
folder_uuid=pka_folder.uuid,
deprotonate_elements=[8],
)
)
for workflow in workflows:
workflow.wait_for_result()
workflow.fetch_latest(in_place=True)
print([(workflow.name, workflow.data["conjugate_bases"][0]["pka"]) for workflow in workflows])
