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Fix PDBQT supplier #99

Merged
merged 12 commits into from
Nov 17, 2022
Merged

Fix PDBQT supplier #99

merged 12 commits into from
Nov 17, 2022

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cbouy
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@cbouy cbouy commented Nov 15, 2022

Keeps hydrogens from the input PDBQT file instead of replacing them with RDKit-generated ones.

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codecov bot commented Nov 16, 2022

Codecov Report

Merging #99 (4dad51a) into master (aded38f) will increase coverage by 0.31%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master      #99      +/-   ##
==========================================
+ Coverage   94.90%   95.22%   +0.31%     
==========================================
  Files           9        9              
  Lines        1041     1088      +47     
==========================================
+ Hits          988     1036      +48     
+ Misses         53       52       -1     
Impacted Files Coverage Δ
prolif/molecule.py 100.00% <100.00%> (+0.83%) ⬆️
prolif/utils.py 99.18% <100.00%> (+0.14%) ⬆️

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@cbouy cbouy merged commit 49e1f74 into master Nov 17, 2022
@cbouy cbouy deleted the pdbqt-fix branch November 17, 2022 00:40
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