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Clear conformers before adding ones for analysis #29

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merged 5 commits into from
Mar 22, 2024

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mattwthompson
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#28

@mattwthompson
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This code path uses OEChem, so I'm going to wait to finish this until the project is moved to the OpenFF org.

@mattwthompson mattwthompson marked this pull request as draft March 20, 2024 15:19
@mattwthompson mattwthompson marked this pull request as ready for review March 21, 2024 20:29
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Codecov Report

Merging #29 (d969061) into main (1e19bc9) will increase coverage by 0.89%.
The diff coverage is 40.00%.

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@mattwthompson
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Okay, this does more or less what I originally hoped it'd do. I think I'll add a test the covers some basics of get_tfd

@mattwthompson mattwthompson merged commit 6013ee1 into main Mar 22, 2024
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@mattwthompson mattwthompson deleted the clear-conformers-before-comparison branch November 25, 2024 18:36
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2 participants