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Sort ligand network edges by SMC inchikey #467

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merged 9 commits into from
Jan 30, 2025
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@jthorton jthorton commented Jan 23, 2025

Fixes #463 by sorting the order LigandNetwork edges are added to the networkx graph by the small molecule fixed hydrogen layer inchikey.

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codecov bot commented Jan 23, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.52%. Comparing base (17fb08c) to head (b127ac8).
Report is 1 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #467   +/-   ##
=======================================
  Coverage   98.52%   98.52%           
=======================================
  Files          39       39           
  Lines        2174     2175    +1     
=======================================
+ Hits         2142     2143    +1     
  Misses         32       32           

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pre-commit.ci autofix

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@IAlibay IAlibay left a comment

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lgtm, just the one thing about an extra comment and raising an issue.

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@atravitz atravitz left a comment

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lgtm!

@jthorton jthorton enabled auto-merge (squash) January 30, 2025 16:56
@jthorton jthorton merged commit 2fe7741 into main Jan 30, 2025
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@jthorton jthorton deleted the ligand_network_edge_sort branch January 30, 2025 16:59
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Stable sort edges in network generation
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