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.
1 maintainer
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
ml-jdp4-1.3.2.tar.gz
(38.0 MB
view details)
File details
Details for the file ml-jdp4-1.3.2.tar.gz.
File metadata
- Download URL: ml-jdp4-1.3.2.tar.gz
- Upload date:
- Size: 38.0 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/3.1.1 pkginfo/1.4.2 requests/2.26.0 setuptools/60.9.3 requests-toolbelt/0.8.0 tqdm/4.62.0 CPython/3.8.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
27bd4d4b631df95dc5d8f335ec1175b660549f5b37463e24c37259f44cfcb27e
|
|
| MD5 |
ac8e6bc85b9869620ea873a354fe31a3
|
|
| BLAKE2b-256 |
ee2f41349884c5160700438b2d9075254c6bb3b97a8836c018a6c66d6c9470b8
|
