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Add conformer generation workflow (#30) - #75

Merged
galjos merged 2 commits into
mainfrom
conformer-generation
Jul 6, 2026
Merged

Add conformer generation workflow (#30)#75
galjos merged 2 commits into
mainfrom
conformer-generation

Address review: accurate MMFF docstring + clean CLI error for bad SMILES

a617a58
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Codecov / codecov/project succeeded Jul 6, 2026 in 0s

96.80% (+0.06%) compared to 69f7bb9

View this Pull Request on Codecov

96.80% (+0.06%) compared to 69f7bb9

Details

Codecov Report

❌ Patch coverage is 98.48485% with 1 line in your changes missing coverage. Please review.
✅ Project coverage is 96.80%. Comparing base (69f7bb9) to head (a617a58).

Files with missing lines Patch % Lines
ThermoScreening/thermo/conformers.py 97.77% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #75      +/-   ##
==========================================
+ Coverage   96.73%   96.80%   +0.06%     
==========================================
  Files          24       25       +1     
  Lines        1564     1629      +65     
==========================================
+ Hits         1513     1577      +64     
- Misses         51       52       +1     

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