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Add compute_drug_likeness function to rdkit_easy #384

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merged 2 commits into from
Jan 21, 2025

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mcloughlin2
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Add a function to the rdkit_easy module to compute various drug-likeness criteria for compounds in a data frame (Lipinski rule of 5, Ghose and Veber filters, QED), along with the descriptors used to derive them.

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codecov bot commented Nov 25, 2024

Codecov Report

Attention: Patch coverage is 82.08955% with 12 lines in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
atomsci/ddm/utils/rdkit_easy.py 82.08% 12 Missing ⚠️
@@            Coverage Diff             @@
##            1.7.0     #384      +/-   ##
==========================================
+ Coverage   20.29%   23.35%   +3.06%     
==========================================
  Files          47       47              
  Lines       12883    12950      +67     
==========================================
+ Hits         2615     3025     +410     
+ Misses      10268     9925     -343     
Files with missing lines Coverage Δ
atomsci/ddm/utils/rdkit_easy.py 42.70% <82.08%> (+42.70%) ⬆️

... and 5 files with indirect coverage changes

@stewarthe6 stewarthe6 merged commit 4de8bf6 into 1.7.0 Jan 21, 2025
11 of 12 checks passed
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2 participants