openQDC - Open Quantum Data Commons

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Installing openQDC

git clone git@github.com:OpenDrugDiscovery/openQDC.git
cd openQDC
# use mamba/conda
mamba env create -n openqdc -f env.yml
pip install -e .

Tests

You can run tests locally with:

pytest

Documentation

You can build the documentation locally with:

mkdocs serve

Downloading Datasets

A command line interface is available to download datasets or see which dataset is available, for more information please run openqdc --help.

# Display the available datasets
openqdc datasets

# Display the help message for the download command
openqdc download --help

# Download the Spice and QMugs dataset
openqdc download Spice QMugs

Overview of Datasets

We provide support for the following publicly available QM Potential Energy Datasets.

Potential Energy

Interaction energy

We also provide support for the following publicly available QM Noncovalent Interaction Energy Datasets.

CI Status

The CI runs tests and performs code quality checks for the following combinations:

• The three major platforms: Windows, OSX and Linux.
• The four latest Python versions.

	main
Lib build & Testing
Code Sanity (linting and type analysis)
Documentation Build
Pre-Commit

How to cite

All data presented in the OpenQDC are already published in scientific journals, full reference to the respective paper is attached to each dataset class. When citing data obtained from OpenQDC, you should cite both the original paper(s) the data come from and our paper on OpenQDC itself. The reference is:

ADD REF HERE LATER