lucy-ng
Computer-Assisted Structure Elucidation (CASE) for organic natural products using NMR spectroscopy. Use when the user asks to identify an unknown compound from NMR data, perform structure elucidation, analyze HSQC/HMBC/DEPT/COSY spectra, run dereplication against natural product databases (COCONUT, NMRShiftDB), generate LSD solver input, rank candidate structures by 13C prediction, or determine molecular structure from Bruker NMR data. Requires molecular formula and Bruker-format NMR spectra.
Installation
Suivez les instructions du dépôt pour votre agent. Consultez les fichiers et dépendances avant l’installation.
Voir la source ↗GuidesInstructions
Fonctions et usage
Computer-Assisted Structure Elucidation (CASE) for organic natural products using NMR spectroscopy. Use when the user asks to identify an unknown compound from NMR data, perform structure elucidation, analyze HSQC/HMBC/DEPT/COSY spectra, run dereplication against natural product databases (COCONUT, NMRShiftDB), generate LSD solver input, rank candidate structures by 13C prediction, or determine molecular structure from Bruker NMR data. Requires molecular formula and Bruker-format NMR spectra.
Démarrage rapide
Suivez les instructions du dépôt pour votre agent. Consultez les fichiers et dépendances avant l’installation.
Guides ↗Exemples
Consultez les exemples du dépôt source.
Voir la source ↗Historique source
- Date d’indexation
- 2026-01-20
- Mise à jour de l’index
- 2026-01-26
- Branch
- main
Les dates concernent ce répertoire. Consultez le dépôt pour l’historique du code.
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