mkt.databases.chembl.ChEMBLMolecule

class mkt.databases.chembl.ChEMBLMolecule(id: str, url_suffix: str = '/molecule', url_base: str = 'https://www.ebi.ac.uk/chembl/api/data', url_query: str | None = None, params: dict = <factory>, verbose: bool = False, _json: dict | None = None)[source]

Bases: ChEMBL

ChEMBL molecule API client.

__init__(id: str, url_suffix: str = '/molecule', url_base: str = 'https://www.ebi.ac.uk/chembl/api/data', url_query: str | None = None, params: dict = <factory>, verbose: bool = False, _json: dict | None = None) → None

Methods

`__eq__`(other)	Return self==value.
`__init__`(id[, url_suffix, url_base, ...])
`__post_init__`()	Initialize the ChEMBL API client.
`_stamp_from_response`(res)	Record query datetime + cache provenance from a requests-cache response.
`_stamp_now`()	Record current UTC datetime; cache provenance unknown.
`adjudicate_preferred_name`([str_in])	Return the adjudicated preferred name for the queried molecule.
`check_molecules`()	Check that a single molecule is returned for the query.
`check_response`(res)	Check the response status code for errors.
`get_chembl_id`()	Get the ChEMBL ID for the queried molecule.
`query_api`()	Query the ChEMBL API for a given URL.
`return_preferred_name`()	Return the preferred name for the queried molecule.
`return_smiles`()	Return the SMILES string for the queried molecule.
`update_params`(**kwargs)	Update the parameters for the API query.
`update_url`(url)	Update the URL for querying the ChEMBL API.

Attributes

`__dataclass_fields__`
`__dataclass_params__`
`__match_args__`
`_json`	JSON response from the API query.
`from_cache`	Whether the most recent response was served from requests-cache.
`query_datetime`	UTC datetime the underlying network query was made (cache creation time if served from cache).
`url_base`	Base URL for the ChEMBL API.
`url_query`	URL query for specific queries.
`url_suffix`	URL suffix for querying exact molecule match in ChEMBL.
`verbose`	Flag to enable verbose logging.
`params`	Parameters for the molecule API query.
`id`	ID for querying specific entities.

__init__(id: str, url_suffix: str = '/molecule', url_base: str = 'https://www.ebi.ac.uk/chembl/api/data', url_query: str | None = None, params: dict = <factory>, verbose: bool = False, _json: dict | None = None) → None

adjudicate_preferred_name(str_in: str | None = None) → str[source]

Return the adjudicated preferred name for the queried molecule.

Parameters:: str_in (str | None) – The input string to adjudicate the preferred name. If None, will not compare to input string.
Returns:: The adjudicated preferred name or the original ID if no preferred name is found or matches the input string.
Return type:: str

id: str: ID for querying specific entities.

params: dict: Parameters for the molecule API query.

return_preferred_name() → str | None[source]: Return the preferred name for the queried molecule.

return_smiles() → str | None[source]: Return the SMILES string for the queried molecule.

url_suffix: str = '/molecule': URL suffix for querying exact molecule match in ChEMBL.