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LigandNetwork node and edge sorting clash on same molecules with different properties #471

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jthorton opened this issue Jan 28, 2025 · 0 comments

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@jthorton
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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):

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  • 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):

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Expected behavior

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@jthorton 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
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