Metabolism¶

Working with existing runs¶

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

from deeporigin.drug_discovery import Metabolism

# By execution id:
job = Metabolism.from_id("<executionId>")

# Or the most recently created Metabolism run:
job = Metabolism.from_last_run()

job.sync()               # refresh status from the platform
job.get_results()        # site rows
job.get_molecules()      # confidence_tier rows

This rehydrates the stored ligands so you can check status or fetch results without re-specifying anything. get_results() returns every site row the job produced.

Large batches¶

For 30 or more ligands, use start() instead of run():

job = Metabolism(ligands=many_ligands)
job.start()
job.wait()               # or await job.watch() in a notebook
sites = job.get_results()