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lucy-ng:CASE

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Solve structures from NMR data with CASE.

Education & Research#NMR#CASE#LSD#structure elucidation#HSQC#HMBC#DEPT-135
Authorsteinbeck
Version1.0.0
Installs0

System Documentation

What problem does it solve?

This Skill enables full Computer-Assisted Structure Elucidation (CASE) without relying on dereplication, guiding an AI agent to solve a structure from NMR correlations.

Core Features & Use Cases

  • Stepwise CASE execution: from molecular formula to HSQC/HMBC constraints to final structure proposals.
  • Supervisor-aware workflow: CASE-PROGRESS-like logging and iterative refinement to avoid dead ends.
  • Data requirements: 13C spectrum, HSQC, HMBC, and optional DEPT-135 and COSY data to strengthen constraints; LSD as solver integration.

Quick Start

Provide the molecular formula and NMR data (13C, HSQC, HMBC). Then run the LSD workflow to generate LSD input, execute the solver, convert results to SMILES, rank candidates, and analyze HMBC path lengths.

Dependency Matrix

Required Modules

None required

Components

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:CASE
Download link: https://github.com/steinbeck/lucy-ng/archive/main.zip#lucy-ng-case

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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