PyMolHub SDK & REST API

pip install pymolhub

from pymolhub import MolHub

mh = MolHub(api_key="mh_live_***")

# 1. Upload + auto-normalize a molecule
mol = mh.molecules.create(
    smiles="COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
    generate_3d=True,
)

# 2. Submit a docking job — LigandHub pipeline runs automatically
job = mh.docking.submit(
    receptor="1M17",
    ligands=[mol.id],
    pocket="auto",
    exhaustiveness=8,
)
job.wait()  # polls until complete

# 3. Results — PDBQT/DLG are auto-reassembled into the original SDF
results = job.results()
print(results[0].affinity_kcal_mol, results[0].pose_sdf[:80])

# 4. Parse a QM log + semantic validation
qm = mh.qm.parse("aspirin_b3lyp.log")
print(qm.homo_eV, qm.semantic_validated)

# 5. Build an ML-ready dataset
ds = mh.datasets.create(
    name="EGFR mini",
    molecules=[mol.id],
    labels={mol.id: 0.45},  # IC50 in nM
)
loader = ds.to_torch(batch_size=32, split="train")