feat(chemistry): add nmr-compound-inference skill - #169
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Ishaan Gangwani (ishaan1124) merged 3 commits intoSep 29, 2026
Merged
Ishaan Gangwani (ishaan1124) merged 3 commits into
Ishaan Gangwani (ishaan1124) merged 3 commits into
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Yaobin Wu (Robin) (@Yaobin29) is attempting to deploy a commit to the InkVell Team on Vercel. A member of the Team first needs to authorize it. |
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Add NMR compound inference skill for 1D 1H/13C spectrum analysis. Uses nmrglue for processing Bruker/NMRPipe/text data, generates spectrum plots and peak tables, and compares against BMRB, HMDB, SDBS, and nmrshiftdb2 reference libraries. - SKILL.md with full OpenScience frontmatter - scripts/nmr_candidate_report.py: evidence package generator - references/standard-libraries.md: library targets and comparison rules
…he missing environment.yml The skill told users to create a conda environment from an environment.yml the PR does not include; pip is the one route that works. The bundled-skill test pins the skill count, now 372. Co-authored-by: Cursor <cursoragent@cursor.com>
Co-authored-by: Cursor <cursoragent@cursor.com>
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Summary
Add a new chemistry skill for NMR compound inference from 1D $^1$H and $^{13}$C spectra.
What this skill does
nmrglueFiles
SKILL.md— Full skill definition with OpenScience-compatible frontmatterscripts/nmr_candidate_report.py— Evidence package generatorreferences/standard-libraries.md— Library targets and comparison rulesDependencies
nmrglue,numpy,matplotlib(Python packages, not vendored)Screenshots
N/A — CLI-based analysis skill.
License
MIT (skill content). Upstream dependencies (
nmrglueetc.) retain their own licenses.