chemistry_tools.pubchem.lookup

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]

Lookup properties for compound by name or CAS number.

Functions:

get_compounds(identifier[, namespace])

Returns a list of Compound objects for compounds that match the search criteria.
get_compounds(identifier, namespace=<PubChemNamespace.Name: 'name'>)[source]

Returns a list of Compound objects for compounds that match the search criteria.

As more than one compound may be identified the results are returned in a list.

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'>.

Return type

List[Compound]