computational-chemistryresearch
nmr-prediction
Predict liquid-phase ¹H and ¹³C NMR chemical shifts from a SMILES string using NMRNet (deep learning, SE(3)-Transformer). Outputs per-atom shift values (ppm) and Lorentzian-broadened spectrum PNG files.
maintainer
InternScience
Actualizado 3/27/2026
Estrellas
33
Forks
11
quick start
Installation and usage
Predict liquid-phase ¹H and ¹³C NMR chemical shifts from a SMILES string using NMRNet (deep learning, SE(3)-Transformer). Outputs per-atom shift values (ppm) and Lorentzian-broadened spectrum PNG files.
Instalación
$ install --globalskills.sh
Uso
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use nmr-prediction