Chapter 3. Workflows

Table of Contents

A simple comparison of calculated and experimental values - single structure
Comparison of calculated and experimental values - a range of isomers or conformers
Calculation of conformer populations using NAMFIS

Janocchio is typically used to find which steroisomers and/or conformers of a molecule best fit experimental NMR data. Necessary input is therefore a file containing at least one 3D structure of your compound, which must be generated using another program (see Obtaining 3D structures). XYZ and SD file formats are currently supported.

The following are three typical workflows for using Janocchio, in order of increasing difficulty.

Figure 3.1. The main Janocchio window

The main Janocchio window