computational-chemistryresearch
lucy-ngdereplicate
Dereplication only - match observed 13C shifts against reference databases to identify known compounds. Use for quick checks if a compound is already known before deciding whether full CASE is needed.
maintainer
steinbeck
Mis à jour 1/18/2026
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quick start
Installation and usage
Dereplication only - match observed 13C shifts against reference databases to identify known compounds. Use for quick checks if a compound is already known before deciding whether full CASE is needed.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use lucy-ngdereplicate