vamos-hose

Predict 13C NMR chemical shifts from SMILES using HOSE codes and nmrshiftdb2

Input

SMILES

13C NMR Prediction

Enter a SMILES string or click an example to predict 13C NMR shifts

Input

Observed Peaks (ppm, comma-separated)

Tolerance (ppm)

Per-Peak Structure Matches

Enter observed 13C chemical shifts and click Search Database

Input

Observed 13C Peaks (ppm, comma-separated)

Start SMILES (optional)

Molecular Formula (optional)

Max Steps

Timeout (s)

Molecule Identification

Enter observed 13C shifts and click Identify Molecule to find a matching structure via gradient descent