An integrated quantum mechanics-machine learning approach for ultra-fast NMR structural elucidation.
Project description
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 for more details.
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ml-jdp4-1.3.2.tar.gz
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