lucy-ng:dereplicate
CommunityDereplicate 13C shifts against databases to identify known compounds
Data & Analytics#database#NMR#structure elucidation#dereplication#13C#natural products#molecular formula
Authorsteinbeck
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Dereplication reduces wasted effort by quickly determining whether observed 13C NMR shifts correspond to known compounds, enabling faster decision-making about pursuing full structure elucidation.
Core Features & Use Cases
- Database-backed 13C matching: compare observed shifts to curated databases (e.g., COCONUT, NMRShiftDB) to surface candidate known compounds.
- Lightweight screening: supports quick checks early in natural product workflows to decide if CASE is warranted.
- Flexible data input: accepts Bruker 13C spectra or peak lists and requires a user-provided molecular formula.
Quick Start
Run the CLI command to perform a dereplication: lucy dereplicate c13 <bruker_13c_path> <formula> -n 10
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: lucy-ng:dereplicate Download link: https://github.com/steinbeck/lucy-ng/archive/main.zip#lucy-ng-dereplicate Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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