Metadata-Version: 2.1
Name: ml-jdp4
Version: 1.3.2
Summary: An integrated quantum mechanics-machine learning approach for ultra-fast NMR structural elucidation.
Home-page: https://github.com/Sarotti-Lab/ML_J_DP4
Author: María M. Zanardi & Ariel M. Sarotti
Author-email: zanardi@inv.rosario-conicet.gov.ar
License: MIT
Keywords: NMR structural elucidation
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
License-File: LICENCE

# ML_JDP4 Package

## An integrated quantum mechanics-machine learning approach for ultra-fast NMR structural elucidation

Authors: Ariel M. Sarotti & María M. Zanardi 

Usage: `ml_jdp4` 

### Installation Requirements

**ML_JDP4.py** needs python 3.8 or later to work. You can install the module from the command line console using:
`pip3 install ml-jdp4`

### 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.


