Structure Report¶

Grade a protein structure for target preparation. Provide a local Protein file, a four-character Protein Data Bank (PDB) ID, or both. Call run() to get letter grades and component scores from the platform — the client does not recompute grades.

You must be logged in (deeporigin login) before calling run(). The call blocks until the job finishes.

Local structure¶

Upload or sync a Protein, then grade it. Passing pdb_id alongside the protein tells the tool to use the PDB entry for experimental metadata (organism, method, resolution, Rfree, ligand) while coverage still comes from your coordinates:

from deeporigin.drug_discovery import Protein, StructureReport

protein = Protein.from_file("my_target.pdb")
protein.sync()

rows = StructureReport(protein=protein, pdb_id="1ABC").run()
row = rows[0]
row.grade, row.weighted_score, row.resolution

Remote PDB ID only¶

When you only have a PDB ID and do not need to upload coordinates, pass pdb_id alone. The tool scores from RCSB metadata (no structure file):

from deeporigin.drug_discovery import StructureReport

rows = StructureReport(pdb_id="1ABC").run()
rows[0].grade, rows[0].metadata_source

Quote cost¶

Structure Report billing may be skipped on the platform, but the usual quote pattern still works:

job = StructureReport(pdb_id="1ABC")
job.run(quote=True)
job.estimate

Working with a past run¶

Reconnect by execution id (or use from_last_run()), then use the inherited get_results() to load indexed rows from the data platform:

from deeporigin.drug_discovery import StructureReport

job = StructureReport.from_id("<executionId>")
job.sync()
job.get_results()

See also the API reference for StructureReport and StructureReportResult.