Metadata-Version: 2.1
Name: QM40_dataset_for_ML
Version: 0.0.1
Summary: QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.
Author-email: Ayesh Madushanka <ayesh1stmadu@gmail.com>
License: MIT License
Project-URL: Homepage, https://github.com/Ayeshmadu/QM40_dataset_for_ML
Keywords: QM40_dataset_for_ML
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pip
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: pybel
Requires-Dist: xtb
Requires-Dist: rdkit
Requires-Dist: openbabel-wheel
Requires-Dist: matplotlib
Provides-Extra: all
Requires-Dist: QM40-dataset-for-ML[extra] ; extra == 'all'
Provides-Extra: extra
Requires-Dist: pandas ; extra == 'extra'

# QM40_dataset_for_ML


[![image](https://img.shields.io/pypi/v/QM40_dataset_for_ML.svg)](https://pypi.python.org/pypi/QM40_dataset_for_ML)
[![image](https://img.shields.io/conda/vn/conda-forge/QM40_dataset_for_ML.svg)](https://anaconda.org/conda-forge/QM40_dataset_for_ML)


**QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.**


-   Free software: MIT License
-   Documentation: https://Ayeshmadu.github.io/QM40_dataset_for_ML
    

## Features

-   TODO
