id_mapping

Identifier mapping helpers across UniChem, PubChem, and ChEMBL.

drugs.id_mapping.chembl_to_pubchem_cid(chembl_id: str, *, first: bool = True, include_obsolete: bool = False) → int | List[int] | None

Map a ChEMBL ID to one or more PubChem CIDs via UniChem.

Parameters:

  • chembl_id (str) – ChEMBL molecule identifier to translate.

  • first (bool, default=True) – Return only the first match when True; otherwise return all.

  • include_obsolete (bool, default=False) – Include obsolete mappings when available.

Returns:

First CID (default), a list of CIDs, or None if no mapping is found.

Return type:

int or list[int] or None

drugs.id_mapping.pubchem_cid_from_inchikey(inchikey: str, *, first: bool = True) → int | List[int] | None

Resolve PubChem CIDs from an InChIKey.

Parameters:

  • inchikey (str) – InChIKey to search for.

  • first (bool, default=True) – Return only the first match when True; otherwise return all.

Returns:

First CID (default), list of CIDs, or None if no match.

Return type:

int or list[int] or None

drugs.id_mapping.pubchem_cid_to_chembl(cid: int | str, *, first: bool = True, include_obsolete: bool = False) → str | List[str] | None

Map a PubChem CID to one or more ChEMBL IDs via UniChem.

Parameters:

  • cid (int or str) – PubChem compound identifier.

  • first (bool, default=True) – Return only the first match when True; otherwise return all.

  • include_obsolete (bool, default=False) – Include obsolete mappings when available.

Returns:

First ChEMBL ID (default), list of IDs, or None if unmapped.

Return type:

str or list[str] or None

drugs.id_mapping.pubchem_cid_to_inchikey(cid: int | str) → str | None

Fetch the InChIKey for a PubChem CID using PUG-REST.

Parameters:

cid (int or str) – PubChem compound identifier.

Returns:

InChIKey string when available, otherwise None.

Return type:

str or None

drugs.id_mapping.unichem_sources() → List[Dict[str, Any]]

Retrieve and cache available UniChem sources.

Returns:

List of UniChem source metadata dictionaries. Empty if the API responds with an unexpected shape.

Return type:

list[dict]

drugs.id_mapping.unichem_src_id(name: str) → int

Resolve a UniChem source ID by fuzzy name matching.

Parameters:

name (str) – Canonical or alternative name for a UniChem source (case-insensitive).

Returns:

Matching UniChem source identifier.

Return type:

int

Raises:

ValueError – If no source matches the provided name.