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Added Validator function for Species InchI and SMILES validation using RDKit - #144

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pr-omethe-us:mainfrom
LekiaAnonim:species-validation
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LekiaAnonim wants to merge 3 commits into
pr-omethe-us:mainfrom
LekiaAnonim:species-validation

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@LekiaAnonim LekiaAnonim commented Jul 24, 2026 •

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  • Fixes #
  • Tests added
  • Added entry into CHANGELOG.md
  • Documentation updated

Changes proposed in this pull request:

  • I have added a new helper functions for the validation of species InChI and SMILES using RDKit. The functions for the InChI and SMILES validation are also used in the OurValidator class for fields containing isvalid_inchi, and isvalid_smiles as True

@pr-omethe-us/PyKED

Copilot AI review requested due to automatic review settings July 24, 2026 16:15

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Copilot encountered an error and was unable to review this pull request. You can try again by re-requesting a review.

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LekiaAnonim requested a review from Copilot July 24, 2026 16:21

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Copilot encountered an error and was unable to review this pull request. You can try again by re-requesting a review.

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Pull request overview

Copilot reviewed 13 out of 13 changed files in this pull request and generated 1 comment.

Comments suppressed due to low confidence (4)

src/pyked/identifier.py:19

  • Docstring typo: "Specfically" should be "Specifically".
    Specfically, return a dictionary with the personal details

src/pyked/identifier.py:38

  • This standalone triple-quoted string is not a module docstring and has no effect at runtime; it reads like an accidental leftover and makes the module harder to scan.
"""Validation helpers for chemical species identifiers."""

src/pyked/identifier.py:33

  • The ORCID lookup performs an unbounded network request; without a timeout this can hang validation indefinitely if the ORCID service stalls.
    r = httpx.get(url, headers=headers)

src/pyked/identifier.py:15

  • Removing the pyked.orcid module is a breaking change for downstream users who import pyked.orcid.search_orcid. Consider keeping pyked/orcid.py as a thin compatibility shim that re-exports search_orcid (and optionally deprecates it) to avoid breaking existing code.
def search_orcid(orcid):

Comment thread src/pyked/identifier.py

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2 participants