datamol-io / datamol

Molecular Processing Made Easy.
https://docs.datamol.io
Apache License 2.0
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Add utility functions to manipulate atom positions and properties #156

Closed hadim closed 1 year ago

hadim commented 1 year ago

Checklist:


See the changelogs for details. The goal is to make it easier to manipulate atom properties and positions in order to be able to more easily reconstruct a molecule from an array of positions and a mapped SMILES with atom numbers.

codecov[bot] commented 1 year ago

Codecov Report

Merging #156 (90377c4) into main (20cdbd1) will increase coverage by 0.23%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #156      +/-   ##
==========================================
+ Coverage   90.57%   90.80%   +0.23%     
==========================================
  Files          46       46              
  Lines        3300     3362      +62     
==========================================
+ Hits         2989     3053      +64     
+ Misses        311      309       -2     
Flag Coverage Δ
unittests 90.80% <100.00%> (+0.23%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
datamol/mol.py 97.16% <100.00%> (+0.44%) :arrow_up:
datamol/scaffold/_fuzzy.py 88.35% <0.00%> (+0.68%) :arrow_up:
datamol/descriptors/descriptors.py 92.20% <0.00%> (+1.29%) :arrow_up:

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