Improve SMILEidx for PUFA molecules#428
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comcon1
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Jun 21, 2026
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@mdondrup, autocomplete metadata prints completions to the log, but doesn't apply them to the PR. |
mdondrup
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Jun 21, 2026
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Various improvements of SMILEs for PUFA molecules after smile-aligner was fixed for non-gromacs trajectories.
This should significantly improve representation of the molecules as well.