data_sources

Thin wrappers over PubChem and ChEMBL endpoints.

drugs.data_sources.pubchem_properties(cid: int, properties: Iterable[str] = ('IUPACName', 'InChIKey', 'CanonicalSMILES', 'MolecularFormula', 'MolecularWeight', 'XLogP', 'TPSA')) → Dict[str, Any]

Fetch core compound properties from PubChem PUG-REST.

Parameters:

cid (int) – PubChem compound identifier.
properties (Iterable[str], optional) – Property names to request. Defaults to a curated set including IUPAC name, InChIKey, SMILES, formula, and physicochemical descriptors.

Returns:

First property record returned by PUG-REST, or an empty dict when missing.

Return type:

dict

drugs.data_sources.pubchem_pug_view_record(cid: int) → Dict[str, Any]

Fetch the full PUG-View record for a compound.

Parameters:: cid (int) – PubChem compound identifier.
Returns:: Complete PUG-View record payload in display mode.
Return type:: dict

drugs.data_sources.pubchem_text_snippets(cid: int, headings: Iterable[str]) → Dict[str, Dict[str, Any]]

Fetch text snippets for selected PUG-View headings.

Invalid headings for the specific compound are skipped silently to avoid PUG-View errors.

Parameters:

cid (int) – PubChem compound identifier.
headings (Iterable[str]) – Heading labels to fetch for the compound.

Returns:

Mapping of heading -> payload containing the record title, section tree, and list of readable string snippets.

Return type:

dict[str, dict]

drugs.data_sources.list_pubchem_text_headings(cid: int) → List[str]

List PUG-View headings available for a compound.

Parameters:: cid (int) – PubChem compound identifier.
Returns:: Unique heading labels in first-seen order.
Return type:: list[str]

drugs.data_sources.chembl_molecules_by_inchikey(inchikey: str, limit: int = 10) → List[Dict[str, Any]]

Query ChEMBL for molecules by InChIKey.

Parameters:

inchikey (str) – Standard InChIKey to search for.
limit (int, default=10) – Maximum number of molecules to return.

Returns:

Sequence of molecule records returned by the ChEMBL API.

Return type:

list[dict]

drugs.data_sources.chembl_mechanisms(molecule_chembl_id: str, limit: int = 50) → List[Dict[str, Any]]

Fetch mechanisms of action for a ChEMBL molecule.

Parameters:

molecule_chembl_id (str) – ChEMBL molecule identifier.
limit (int, default=50) – Maximum number of mechanism records to fetch.

Returns:

Mechanism-of-action entries returned by ChEMBL.

Return type:

list[dict]

drugs.data_sources.chembl_target_detail(target_chembl_id: str) → Dict[str, Any]

Fetch target details from ChEMBL, including components.

Parameters:: target_chembl_id (str) – ChEMBL target identifier.
Returns:: Target detail payload containing components, accessions, and synonyms.
Return type:: dict

drugs.data_sources.chembl_bioactivities(molecule_chembl_id: str, *, min_pchembl: float = 5.0, assay_types: Iterable[str] = ('B', 'F'), limit: int = 1000) → List[Dict[str, Any]]

Fetch bioactivity measurements (pChEMBL/IC50/EC50) for a molecule.

Parameters:

molecule_chembl_id (str) – ChEMBL molecule identifier.
min_pchembl (float, default=5.0) – Minimum pChEMBL value to include (filters potency).
assay_types (Iterable[str], default=("B", "F")) – Assay type codes to include, e.g., B (binding) or F (functional).
limit (int, default=1000) – Maximum number of activity rows to fetch.

Returns:

Activity rows returned by the ChEMBL API.

Return type:

list[dict]

drugs.data_sources.rxnav_interactions(drug_name: str) → Dict[str, Any]

Fetch drug-drug interaction information from the public RxNav API.

Parameters:: drug_name (str) – Common name for the drug (e.g., "aspirin").
Returns:: Raw RxNav interaction payload.
Return type:: dict