RDKit GetSSSR Non-determinism Fix#2920
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JacksonBurns wants to merge 3 commits intoReactionMechanismGenerator:mainfrom
Open
RDKit GetSSSR Non-determinism Fix#2920JacksonBurns wants to merge 3 commits intoReactionMechanismGenerator:mainfrom
GetSSSR Non-determinism Fix#2920JacksonBurns wants to merge 3 commits intoReactionMechanismGenerator:mainfrom
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Goal of this PR is to resolve: ReactionMechanismGenerator#2912 The RDKit `GetSSSR` algorithm _is_ deterministic for the same input (unlike the previous RMG version) __but__ the process of converting the RMG molecule into RDKit does _not_ guarantee the same ordering of atoms, which results in non-determinism. This PR forces the RDKit molecule to have a consistent ordering, and should (hopefully) give the same results each time. To test this, we just need to run the regression tests multiple times on the same reference results (so, on the same day, without any changes to `main`). The results should be different from the `main` results, but in the same way.
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Goal of this PR is to resolve: #2912
The RDKit
GetSSSRalgorithm is deterministic for the same input (unlike the previous RMG version) but the process of converting the RMG molecule into RDKit does not guarantee the same ordering of atoms, which results in non-determinism. This PR forces the RDKit molecule to have a consistent ordering, and should (hopefully) give the same results each time.Easiest way to test this: just need to run the regression tests multiple times on the same reference results (so, on the same day, without any changes to
main). The results should be different from themainresults, but in the same way.