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Implementing atom typing for OPLSAA that were overlooked #31

Merged
merged 1 commit into from
Sep 8, 2023
Merged

Implementing atom typing for OPLSAA that were overlooked #31

merged 1 commit into from
Sep 8, 2023

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paulsaxe
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@paulsaxe paulsaxe commented Sep 8, 2023

Handling the following functional groups

  • cyclopropane -CH2-, -CHR-, and -CR2-
  • hexafluorobenzene
  • difluorobenzene
  • bromobenzene
  • iodobenzene
  • thiophenol
  • alkyl nitriles
  • nitroalkanes
  • nitrobenzene
  • methylene in phenylacetonitrile
  • corrections to methylene nitrile anion

@paulsaxe paulsaxe added the enhancement New feature or request label Sep 8, 2023
@paulsaxe paulsaxe requested a review from seamm September 8, 2023 17:38
seamm
seamm approved these changes Sep 8, 2023
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LGTM

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codecov bot commented Sep 8, 2023

Codecov Report

Merging #31 (f93d95c) into main (1ecdb13) will not change coverage.
Report is 1 commits behind head on main.
The diff coverage is n/a.

Additional details and impacted files

@seamm seamm merged commit fd3bb18 into main Sep 8, 2023
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@seamm seamm seamm approved these changes

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@paulsaxe @seamm