Factual package intelligence from PyPI

QM40-dataset-for-ML 0.0.1 package intelligence

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.

pip install qm40-dataset-for-ml

Current version
0.0.1
Python requirement
>=3.8
License
MIT License
Distribution type
Pure Python wheel
Release files
2 (1 wheels, 1 source)
Download size
34.8 KiB
Release history
1 releases with files
Median release cadence
Not enough dated releases

QM40-dataset-for-ML dependencies

PyPI declares 10 unique dependency rules for this release. Environment markers are shown when supplied by the project.

  1. numpy
  2. pandas
  3. pybel
  4. xtb
  5. rdkit
  6. openbabel-wheel
  7. matplotlib
  8. pip

Compatibility and release files

QM40-dataset-for-ML publishes 1 wheel and 1 source archive for version 0.0.1. Wheel platform tags: any.

Declared Python classifiers: 3.10, 3.11, 3.12, 3.8, 3.9.

Release activity and sources

PyPI lists 1 release with files. The first dated release is ; 1 release falls within the 365 days preceding the latest dated release. The current release files were uploaded on .