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Sort ligand network edges by SMC inchikey #467
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Codecov ReportAll modified and coverable lines are covered by tests ✅
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 ☔ View full report in Codecov by Sentry. |
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lgtm, just the one thing about an extra comment and raising an issue.
…igand_network_edge_sort # Conflicts: # gufe/ligandnetwork.py
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lgtm!
Fixes #463 by sorting the order
LigandNetwork
edges are added to the networkx graph by the small molecule fixed hydrogen layer inchikey.Tips
Since this will create a commit, it is best to make this comment when you are finished with your work.
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