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Add find_missing_groups function #5

Merged
merged 20 commits into from
Feb 23, 2024
Merged

Add find_missing_groups function #5

merged 20 commits into from
Feb 23, 2024

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pw0908
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@pw0908 pw0908 commented Feb 18, 2024

Things left to do in this branch:

  • Add functionality to reduce the proposed set of groups to a minimal representation.
  • Add tests
  • Add docs
  • Maybe clean-up the way environmental smarts are handled? (For groups where we've combined multiple heavy atoms, only specify environments for the atom which is bonding to another group)

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codecov-commenter commented Feb 18, 2024

Codecov Report

Attention: Patch coverage is 95.53073% with 8 lines in your changes are missing coverage. Please review.

Project coverage is 83.20%. Comparing base (91ed072) to head (6742ff7).

Files Patch % Lines
src/missing_groups.jl 95.77% 6 Missing ⚠️
src/group_search.jl 94.59% 2 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##             main       #5       +/-   ##
===========================================
+ Coverage   60.00%   83.20%   +23.20%     
===========================================
  Files           5        6        +1     
  Lines         245      399      +154     
===========================================
+ Hits          147      332      +185     
+ Misses         98       67       -31     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

for k in 1:max_group_size-1
combs = Combinatorics.combinations(1:nbonds, k)
for comb in combs
if any(bondable_atom_types[comb] .== "C" .|| bondable_atom_types[comb] .== "c")
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support for .|| was added in 1.7 haha

@pw0908 pw0908 merged commit 884b7b5 into main Feb 23, 2024
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3 participants