chemistry_tools.pubchem.full_record

Attention

This package has the following additional requirements:

cawdrey>=0.1.7
mathematical>=0.1.13
pillow>=7.0.0
pyparsing>=2.4.6
tabulate>=0.8.9

These can be installed as follows:

python -m pip install chemistry-tools[pubchem]

Functions for access the complete set of data held by PubChem for a compound.

Functions:

parse_full_record(record)

Parse the complete PubChem record for a compound.

rest_get_full_record(identifier[, …])

Obtains the full record for the given compound from the PubChem REST API.
parse_full_record(record)[source]

Parse the complete PubChem record for a compound.

Parameters

record (Dict)

Return type

List[Dict]

rest_get_full_record(identifier, namespace=<PubChemNamespace.Name: 'name'>, record_type='2d', **kwargs)[source]

Obtains the full record for the given compound from the PubChem REST API.

Parameters

  • identifier (Union[str, int, Sequence[Union[str, int]]]) – Identifiers (e.g. name, CID) for the compound to look up. When using the CID namespace data for multiple compounds can be retrieved at once by supplying either a comma-separated string or a list.

  • namespace (Union[PubChemNamespace, str]) – The type of identifier to look up. Valid values are in PubChemNamespace. Default <PubChemNamespace.Name: 'name'>.

  • record_type (str) – Default '2d'.

  • **kwargs – Optional arguments that json.loads takes.

Raises

ValueError – If the response body does not contain valid JSON.

Return type

Dict

Returns

Parsed JSON data