MESSI: Multi Ensamble Strategy for Structural Elucidation
Project description
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 for more details. We still have to make GitHub repository
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