DomInvivo commented 2 years ago

Added more options for allow_ambiguous_match, passed as strings. Notably, option "best" allows to find the match with the least amount of errors in terms of atomic number, bond type, and bond stereo.

Checklist:

[x] Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
[x] Update the API documentation is a new function is added or an existing one is deleted.
[x] Added a news entry.
- copy news/TEMPLATE.rst to news/my-feature-or-branch.rst) and edit it.

codecov[bot] commented 2 years ago

Codecov Report

Merging #113 (0db5eef) into main (45331dd) will increase coverage by 0.10%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #113      +/-   ##
==========================================
+ Coverage   84.10%   84.20%   +0.10%     
==========================================
  Files          48       48              
  Lines        3536     3559      +23     
==========================================
+ Hits         2974     2997      +23     
  Misses        562      562

Flag	Coverage Δ
unittests	`84.20% <100.00%> (+0.10%)`	:arrow_up:

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Impacted Files	Coverage Δ
datamol/graph.py	`97.41% <100.00%> (+0.63%)`	:arrow_up:

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DomInvivo commented 2 years ago

@maclandrol , the PR is ready for review.

maclandrol commented 2 years ago

Thanks @DomInvivo, I will look into it today.

DomInvivo commented 2 years ago

@maclandrol any news here?

DomInvivo commented 2 years ago

@maclandrol , I don't think I have permission to merge. Can you merge it for me?

datamol-io / datamol

More options for matching with ambiguity #113

Codecov Report