openQDC - Open Quantum Data Commons
git clone [email protected]:OpenDrugDiscovery/openQDC.git
cd openQDC
# use mamba/conda
mamba env create -n openqdc -f env.yml
pip install -e .You can run tests locally with:
pytestYou can build the documentation locally with:
mkdocs serveA 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 QMugsWe provide support for the following publicly available QM Potential Energy Datasets.
| Dataset | # Molecules | # Conformers | Average Conformers per Molecule | Force Labels | Atom Types | QM Level of Theory | Off-Equilibrium Conformations |
|---|---|---|---|---|---|---|---|
| ANI | 57,462 | 20,000,000 | 348 | No | 4 | ωB97x:6-31G(d) | Yes |
| GEOM | 450,000 | 37,000,000 | 82 | No | 18 | GFN2-xTB | No |
| Molecule3D | 3,899,647 | 3,899,647 | 1 | No | 5 | B3LYP/6-31G* | No |
| NablaDFT | 1,000,000 | 5,000,000 | 5 | No | 6 | ωB97X-D/def2-SVP | |
| OrbNet Denali | 212,905 | 2,300,000 | 11 | No | 16 | GFN1-xTB | Yes |
| PCQM_PM6 | 1 | No | PM6 | No | |||
| PCQM_B3LYP | 85,938,443 | 85,938,443 | 1 | No | B3LYP/6-31G* | No | |
| QMugs | 665,000 | 2,000,000 | 3 | No | 10 | GFN2-xTB, ωB97X-D/def2-SVP | No |
| QM7X | 6,950 | 4,195,237 | 603 | Yes | 7 | PBE0+MBD | Yes |
| SN2RXN | 39 | 452709 | 11,600 | Yes | 6 | DSD-BLYP-D3(BJ)/def2-TZVP | |
| SolvatedPeptides | 2,731,180 | Yes | revPBE-D3(BJ)/def2-TZVP | ||||
| Spice | 19,238 | 1,132,808 | 59 | Yes | 15 | ωB97M-D3(BJ)/def2-TZVPPD | Yes |
| tmQM | 86,665 | 86,665 | 1 | No | TPSSh-D3BJ/def2-SVP | ||
| Transition1X | 9,654,813 | Yes | ωB97x/6–31 G(d) | Yes | |||
| WaterClusters | 1 | 4,464,740 | No | 2 | TTM2.1-F | Yes |
We also provide support for the following publicly available QM Noncovalent Interaction Energy Datasets.
| Dataset |
|---|
| DES370K |
| DES5M |
| Metcalf |
| DESS66 |
| DESS66x8 |
| Splinter |
| X40 |
| L7 |
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 |  |
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