Molprops¶

Predict physicochemical properties and RDKit descriptors for ligands via deeporigin.mol-props-combined (CLI: Molprops).

Requestable keys (default is the full set): logd, logp, logs, pains, molecular_weight, hbond_donor_count, hbond_acceptor_count, rotatable_bond_count, tpsa, rule_of_5_violations, sa_score.

Results land on named Ligand attributes (for example ligand.sa_score, ligand.log_p), not in ligand.properties. Toxicity endpoints belong on Admet, not Molprops.

from deeporigin.drug_discovery import Ligand, Molprops

ligand = Ligand.from_smiles("CCO")
Molprops(ligands=[ligand], props=["logp", "sa_score"]).run()
assert ligand.log_p is not None
assert ligand.sa_score is not None

Working with existing runs¶

Reconnect to a Molprops run started earlier, in this or a previous session, instead of re-running the prediction:

from deeporigin.drug_discovery import Molprops

# By execution id:
mp = Molprops.from_id("<executionId>")

# Or the most recently created Molprops run:
mp = Molprops.from_last_run()

mp.sync()               # refresh status from the platform
mp.get_results()

This rehydrates the stored inputs so you can check status or fetch results without re-specifying anything.