tryscout-sdk 0.1.0a2

Python SDK for Scout biomedical workflow APIs.

TryScout SDK

Python SDK for building biomedical workflows on top of the Scout API.

Install

pip install tryscout-sdk

Quickstart

import scout
from scout import MoleculeSet, Target, search, evidence, docking, properties, rank

scout.initialize(api_key="YOUR_SCOUT_API_KEY", base_url="https://api.tryscout.com")

target = Target.resolve("EGFR")
mols = MoleculeSet.from_smiles(["CCO", "CCN"]).canonicalize().deduplicate()

lit = search.query("EGFR NSCLC inhibitors")
support = evidence.find(
    subject="molecule:Gefitinib",
    predicate="targets",
    obj=target.to_entity_reference(),
)

admet = properties.predict(mols, endpoints=["solubility", "logp"])
poses = docking.predict(protein="PDB_TEXT_HERE", ligands=[mols[0].effective_smiles])

ranked = rank.by_weighted_score(
    list(mols),
    features={
        "support": [0.7, 0.4],
        "docking": [0.8, 0.5],
        "solubility": [0.6, 0.2],
    },
).top_k(2)

ranked.to_csv("ranked_hits.csv")

Workflow helpers

• workflow.pipeline(...)
• workflow.batch(...)
• workflow.export_report(...)

Notes

• API-backed primitives: search, entity resolution, evidence, docking, property prediction, structure prediction, molecule generation.
• Local primitives: chemistry transforms, protein loaders/parsers, ranking, pipeline orchestration, report export.
• RDKit and Biopython are installed by default with tryscout-sdk.