maclandrol commented 2 years ago

Checklist:

[x] Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
[ ] 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.

PR to fix this bug essentially.

dm.unique_id("CCCCCCCC[*]") == dm.unique_id("C1CNNC1[*]") == dm.unique_id("") == 'd41d8cd98f00b204e9800998ecf8427e'

New behaviour returns None

Also fixed evaluation order on input. Conversion to dm.Mol is now performed before checking if None

codecov[bot] commented 2 years ago

Codecov Report

Merging #88 (34607c3) into main (f35f56c) will increase coverage by 0.13%. The diff coverage is 96.42%.

@@            Coverage Diff             @@
##             main      #88      +/-   ##
==========================================
+ Coverage   82.09%   82.22%   +0.13%     
==========================================
  Files          45       45              
  Lines        3138     3150      +12     
==========================================
+ Hits         2576     2590      +14     
+ Misses        562      560       -2

Flag	Coverage Δ
unittests	`82.22% <96.42%> (+0.13%)`	:arrow_up:

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Impacted Files	Coverage Δ
datamol/convert.py	`92.57% <96.42%> (+1.16%)`	:arrow_up:
datamol/mol.py	`95.92% <0.00%> (+0.31%)`	:arrow_up:

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hadim commented 2 years ago

Thanks. I'll let you merge once green.

I'll bump once on main.

datamol-io / datamol

Fix bug in unique id #88

Codecov Report