NMR Chemical Shift Prediction Skill

When to use this

Use this skill when the user provides a SMILES string and wants:

• Per-atom ¹H or ¹³C liquid-phase NMR chemical shifts (ppm)
• Simulated NMR spectrum image (Lorentzian line-shape)
• Quick deep-learning based prediction without DFT

Inputs

• SMILES string (required, e.g. CCO for ethanol)
• --nucleus H | C | both (optional, default both)

Outputs

• /tmp/chemclaw/nmr_1H_<smiles>.png — ¹H NMR spectrum
• /tmp/chemclaw/nmr_13C_<smiles>.png — ¹³C NMR spectrum
• Console: per-atom chemical shifts (ppm)

目录结构