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After #467 the edge and node sorting was changed to use the SMC inchikey which should be stable across versions of GUFE. However when we have multiple nodes in a network which are the same SMC but with different properties (charges, conformation, ...) we could get a non-consistent sorting of the edges and may need to add a secondary property to sort by. This issue is to remind us to come back to this if it becomes a problem.
Which operating system and version did you use? (e.g. ubuntu 22.04.5)
Which method did you use to install this package? (e.g. conda-forge)
Copy/paste the output of conda list (or the equivalent for your package manager):
Output
Expected behavior
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jthorton
changed the title
LigandNetwork node and edge sorting clashs on same molecules with different properties
LigandNetwork node and edge sorting clash on same molecules with different properties
Jan 28, 2025
Describe the bug
After #467 the edge and node sorting was changed to use the SMC inchikey which should be stable across versions of GUFE. However when we have multiple nodes in a network which are the same SMC but with different properties (charges, conformation, ...) we could get a non-consistent sorting of the edges and may need to add a secondary property to sort by. This issue is to remind us to come back to this if it becomes a problem.
To Reproduce
Steps to reproduce the behavior (ideally a minimally reproducible example):
Software versions
conda list
(or the equivalent for your package manager):Output
Expected behavior
Additional context
The text was updated successfully, but these errors were encountered: