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Update test for positive inchikey #1336

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merged 9 commits into from
Nov 18, 2024
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tongyu0924
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Thank you for taking your time to contribute to Ersilia, just a few checks before we proceed

  • Have you followed the guidelines in our Contribution Guide
  • Have you written new tests for your core changes, as applicable?
  • Have you successfully ran tests with your changes locally?

Description

This PR adds a positive test for the _is_inchikey function in the CompoundIdentifier class. The new test ensures that valid InChIKeys return True as expected, improving the identifier validation logic.

Changes to be made

  • Added a new test function test_is_inchikey_positive using @pytest.mark.parametrize.
  • Ensured that the test covers multiple valid InChIKey examples.
  • Confirmed all tests pass locally with pytest.

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Is this pull request related to any open issue? If yes, replace issueID below with the issue ID

Related to #1319

@DhanshreeA
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DhanshreeA commented Nov 18, 2024

I will look into why pytest-benchmark is complaining. @Abellegese any quick guesses?

@Abellegese
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Hi @DhanshreeA I think the PR has been created before my improvement merged so with the new compound identifier, we need smiles in that function. I guess.

@DhanshreeA DhanshreeA merged commit a434b00 into ersilia-os:master Nov 18, 2024
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3 participants