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Check lookup tables for values before ChemicalDomains #145

Merged
merged 5 commits into from
Oct 17, 2024
Merged

Check lookup tables for values before ChemicalDomains #145

merged 5 commits into from
Oct 17, 2024

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lilyminium
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@lilyminium lilyminium commented Oct 17, 2024 •
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Fixes #144

Changes made in this Pull Request:

  • This PR checks lookup tables first before the ChemicalDomain with excluded SMARTS patterns, allowing molecules such as HCl through.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

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codecov-commenter commented Oct 17, 2024 •
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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 69.42%. Comparing base (1d7e4ff) to head (1962bba).

Additional details and impacted files

@lilyminium lilyminium marked this pull request as ready for review October 17, 2024 05:43
@lilyminium lilyminium merged commit dffc164 into main Oct 17, 2024
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Successfully merging this pull request may close these issues.

NAGL won't charge HCl
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@lilyminium @codecov-commenter