feat: include atom shifts in nmrshift predictions - #148
Merged
Merged
Conversation
hamed-musallam
approved these changes
Oct 2, 2026
hamed-musallam
force-pushed
the
feat/prediction-atom-shifts
branch
from
October 2, 2026 09:53
af1eaf0 to
a0c7602
Compare
The spectrum response dropped the atom-to-shift map, so clients could not label atoms or mark the matching peaks.
hamed-musallam
force-pushed
the
feat/prediction-atom-shifts
branch
from
October 2, 2026 10:03
a0c7602 to
332c177
Compare
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Summary
info.predictionShifts), instead of discarding it after the trace is built.Test plan
engine: nmrshiftandspectra: ["proton"]info.predictionShiftswithatom,prediction, andstatus