A Python package for data-mining the QM9 dataset
- 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
pip3 install qm9pack
Clone the repository and install the package:
git clone git@github.com:raghurama123/qm9pack.git
cd qm9pack
python3 -m pip install -e .
Click the image below for the latest version of the tutorial.
ramakrishnan@tifrh.res.in
raghu.rama.chem@gmail.com
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}
}