messi-nmr 0.1.10

MESSI: Multi Ensamble Strategy for Structural Elucidation

MESSI

Multi Ensamble Strategy for Structural Elucidation

Authors: Ariel M. Sarotti & María M. Zanardi

Installation Requirements

messi_nmr package needs python 3.8 or later to work. You can install the module from the command line console using: pip3 install messi_nmr

Usage

From console, you can execute messi_nmr using: messi

Or create a direct acceses messi.py in your desktop using : messi_exe

messi.py allows direct execution of the program without the use of a console

User Guide

You need to create a folder containing the following files:

1. The outputs of the NMR and SCF calculations (all conformers for all isomers).

2. An excel file containing the experimental data and the labels of each nucleus associated with each experimental value.

Then execute messi_nmr and follow the steps.

Detail information is given in UserGuide.pdf included in the package. (Direct acces from GUI)

See the project repository for more details.