Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

feat(algo): support guessing atom/bond properties from geometry #189

Merged
merged 49 commits into from
Feb 6, 2024

Conversation

jnooree
Copy link
Member

@jnooree jnooree commented Dec 11, 2023

Checklist

If the change is related to the source code, tests, or build environments, please also check the following:

  • Does ./scripts/run_clang_tools.sh pass without any warnings?
  • Have you built the project locally without any warnings and errors?
  • Does all tests (if new tests are added, including the new ones) pass?

If you added new feature(s), then also check the following:

  • Did you also add corresponding tests?

Linked Issues

Link the tracking issue(s) of this PR, with the auto-close keywords here:


@jnooree jnooree force-pushed the jnooree/issue-180 branch 3 times, most recently from a31a046 to 8ab7881 Compare December 18, 2023 06:12
@jnooree jnooree marked this pull request as ready for review February 6, 2024 07:58
Copy link

codecov bot commented Feb 6, 2024

Codecov Report

Attention: 256 lines in your changes are missing coverage. Please review.

Comparison is base (5af7e78) 95.67% compared to head (f34a9a2) 90.85%.
Report is 2 commits behind head on main.

Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #189      +/-   ##
==========================================
- Coverage   95.67%   90.85%   -4.82%     
==========================================
  Files          13       17       +4     
  Lines        2889     4188    +1299     
==========================================
+ Hits         2764     3805    +1041     
- Misses        125      383     +258     
Files Coverage Δ
include/nuri/algo/rings.h 100.00% <100.00%> (ø)
include/nuri/core/element.h 100.00% <100.00%> (ø)
include/nuri/eigen_config.h 100.00% <100.00%> (ø)
src/algo/rings.cpp 95.27% <100.00%> (ø)
src/core/element.cpp 100.00% <100.00%> (ø)
src/fmt/mol2.cpp 91.66% <100.00%> (+0.09%) ⬆️
src/fmt/smiles.cpp 96.00% <100.00%> (+0.06%) ⬆️
include/nuri/core/geometry.h 98.43% <98.38%> (-1.57%) ⬇️
include/nuri/utils.h 94.32% <98.18%> (+0.73%) ⬆️
include/nuri/core/graph.h 97.47% <93.10%> (-0.23%) ⬇️
... and 4 more

@jnooree jnooree merged commit 54adcf3 into main Feb 6, 2024
@jnooree jnooree deleted the jnooree/issue-180 branch February 6, 2024 08:47
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Detection of atom/bonds from molecular geometry
1 participant