Published September 4, 2024 | Version v1
Dataset Open

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

Authors/Creators

  • 1. ROR icon Lebanese International University
  • 2. Université Claude Bernard Lyon 1

Description

Data, machine learning software and fitted models to predict IR spectrum from 3D Molecular Structure.

Files

NNMol-IR_DataModels.zip

Files (1.1 GB)

Name Size
md5:d806814f328da40b4048c1e38dc798d7
1.1 GB Preview Download

Additional details

Software

Repository URL
https://github.com/allouchear/NNMol-IR
Programming language
Python

References