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Ignore single-character labels when printing H bonds #238

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merged 1 commit into from
Dec 10, 2024

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godotalgorithm
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This is in response to a small bug reported to and fixed by Jimmy Stewart. Hydrogen bond outputs normally switch from element symbols to atom labels when atom labels are present, but single-character atom labels are also used for Lewis-structure charge assignments in some cases and can disturb the printing of these outputs. This fix preserves the default output scheme in the presence of single-character atom labels.

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codecov bot commented Dec 10, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 67.98%. Comparing base (00700ce) to head (03f0fa5).
Report is 2 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #238   +/-   ##
=======================================
  Coverage   67.98%   67.98%           
=======================================
  Files         339      339           
  Lines       77443    77443           
=======================================
  Hits        52646    52646           
  Misses      24797    24797           

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@godotalgorithm godotalgorithm merged commit c05268b into main Dec 10, 2024
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@godotalgorithm godotalgorithm deleted the mozyme-mini-bugfix branch December 10, 2024 20:53
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