Metadata-Version: 2.1
Name: messi_nmr
Version: 0.1.9
Summary: MESSI: Multi Ensamble Strategy for Structural Elucidation
Author: María M. Zanardi & Ariel M. Sarotti
Author-email: zanardi@inv.rosario-conicet.gov.ar
License: MIT
Keywords: NMR structural elucidation
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
License-File: LICENCE

# 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](https://github.com/Sarotti-Lab/ML_J_DP4) for more details.

