Janocchio is a Java based applet and application for calculating NOE's and vicinal coupling constants from three dimensional molecular structures.
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Features include:
- Full spin-matrix NOE calculation.
- Altona equation to calculate 3JHCCH values.
- Importing xyz and SD files, single and multi-conformers.
- Comparison of calculated and experimental NOE's and J-values for each conformer.
- Addition of arbritary atom labels for consistency with original spectral assignment.
- Export of files for NAMFIS fitting of conformer population to the experimental data.
Janocchio uses the open-source program Jmol, to visualise the molecule.