QM9PACK ✨

A Python package for data-mining the QM9 dataset

Installation details

Install Dependencies

• Ensure you have the following dependencies installed:
  • numpy
  • pandas
  • scipy
  • matplotlib

pip3 install numpy pandas scipy matplotlib

• If you want to convert a SMILES string to an SVG image, also install:
  • rdkit

Install directly from PyPI

   pip3 install qm9pack

Alternatively, download and Install the Package

Clone the repository and install the package:

git clone git@github.com:raghurama123/qm9pack.git
cd qm9pack
python3 -m pip install -e .

Tutorial

Click the image below for the latest version of the tutorial.

Support e-mail

ramakrishnan@tifrh.res.in raghu.rama.chem@gmail.com

References

Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld
Scientific Data volume 1, Article number: 140022 (2014)

@article{ramakrishnan2014quantum,
  title={Quantum chemistry structures and properties of 134 kilo molecules},
  author={Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and Von Lilienfeld, O Anatole},
  journal={Scientific data},
  volume={1},
  number={1},
  pages={1--7},
  year={2014},
  publisher={Nature Publishing Group},
  url={https://doi.org/10.1038/sdata.2014.22}
}