Metadata-Version: 2.1
Name: messi-nmr
Version: 0.1.7
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 

Usage: `MESSI_RCCLab: Multi Ensamble Strategy for Structural Elucidation` 

### Installation Requirements

**MESSI.py** needs python 3.8 or later to work. You can install the module from the command line console using:
`pip3 install MESSI`

### User Guide

You need to create a folder containing the following files: 

      1. The gaussian outputs of the NMR and NBO calculations (all conformers for all isomers).
      
      2. The excel file containing the experimental data and the labels of each nucleus associated with each experimental value.

See the [project repository](https://github.com/Sarotti-Lab/ML_J_DP4) for more details.
We still have to make GitHub repository
