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Throw error for "explicit" hydrogens that aren't in molecule graph #1983

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merged 23 commits into from
Jan 7, 2025

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@jaclark5 jaclark5 commented Dec 12, 2024

This PR flags with an error implicit hydrogens missed by RDKit, e.g., [NH+], as referenced in:

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codecov bot commented Dec 12, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 94.08%. Comparing base (a92402f) to head (022401a).
Report is 1 commits behind head on main.

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@jaclark5 jaclark5 requested a review from j-wags December 12, 2024 23:42
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This is fantastic - I think you nailed this. Some minor changes requested that I think are important, but I think the core of this is really solid. Nice work.

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@jaclark5 jaclark5 requested a review from j-wags January 7, 2025 17:12
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Thanks a million @jaclark5 - This is super thorough work and a great quality PR. Approved pending merging the changes proposed in this review and fixing the tests that we expect will break. Once the tests are green, you're clear to merge!

@jaclark5 jaclark5 merged commit 9b1ab19 into main Jan 7, 2025
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@jaclark5 jaclark5 deleted the implicitH branch January 7, 2025 19:38
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