Stereofitter

This advanced plugin needs a specific license and an independent installer. You can download it from here. To install it, just run Mnova and load the zip file containing the xml installer. 

StereoFitter computes the probability of 3D structural configurations and/or conformations, based on various forms of experimental data input. Currently, StereoFitter can accept four distinct types of input in order to calculate the best 3D structure candidate(s): NOEs, RDCs, Js, and/or chemical shifts.

Information can be supplied from one or more of the techniques in parallel, and it is this potential for combining information from different techniques in one calculation that makes StereoFitter uniquely powerful. Theoretical measurements of configurations/conformers are compared to experimental ones, each given a score, and presented in order of best fit.

StereoFitter starts with a set of possible 3D configurations and/or conformations of a molecule. These can be imported from external programs, or generated within StereoFitter using Balloon or GMMX. All possible stereochemical isomers can also be computed within StereoFitter from a 2D structure if the stereochemistry of any chiral centers are not known. Various formats of external structure file formats are compatible: SDF; XYZ; MAE. 3D structures can be viewed, manipulated, and their properties measured within StereoFitter using an interactive tool.

Chemical shifts can be computed within StereoFitter using results from DFT calculations. The calculations are done on an external server, due to the intense computational requirements required to make calculation times more acceptable.

For further information and a complete manual of this plugin, please check this link