Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add support for fastidentity searchtype to enhance search capabilities #43

Open
wants to merge 1 commit into
base: master
Choose a base branch
from

Conversation

BalooRM
Copy link

@BalooRM BalooRM commented Apr 18, 2020

The PubChem REST API fastidentity searchtype includes support for search by SMILES string to identify multiple stereoisomers of the same canonical SMILES string. A simple if: else: construct was added to the PubChemPy get() function to pass the operation value, thus enabling synchronous ("fast") input searches. (https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest).

This was tested for the get_compounds() and get_cids() functions and found to perform as expected to return multiple isomers by canonical SMILES search.

PubChem "fast" searches cover several types, in addition to the fastidentity search, and may similarly be supported by changing the equality test to a test for presence of the searchtype in a list. This is beyond the scope of this pull request but may require little effort to implement.

The code change preserves the original result = request() expression in the else: clause and places the modified call, which includes the operation (in place of None in the original call), in the if (True): clause.

…ssing the operation value enables PubChemPy to execute a fast identity search with POST. The original response = request() statement was put into the else clause of the if statement.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

1 participant