MESSI: Multi Ensamble Strategy for Structural Elucidation
Project description
MESSI
Multi Ensamble Strategy for Structural Elucidation
Authors: Ariel M. Sarotti & MarÃa 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.
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