The PubChemQC PM6 datasets
License and Copyright
Copyright © 2019,2020 Nakata Maho, RIKEN
The PubChemQC PM6 datasets are licensed under a Creative Commons Attribution 4.0 International License.
News
2020-09-08: update to 1.0.3.3. Now salts are included for CHNOPSFClNaKMgCa datasets.
2020-08-19: an essential part of jobscripts have been uploaded . These scripts are just for reference.
2020-06-24: update to 1.0.3.2. Remake sub-datasets to use mnemonic like CHON and CHNOPS. No changes are made expept for the sub-dataset4. We add Mg to sub-dataset4 so that cover the most common elements of human body except for Fluorine.
2020-06-21: Sub-Datasets are added: (1) contains C, H, N and O elements, molecular weight less than 500, and no salt.
(2) contains C, H, N, O, S and P elements, molecular weight less than 500, and no salt.
(3) contains C, H, N, F, Cl, O, S and P elements, molecular weight less than 500, and no salt.
(4) contains C, H, N, F, Cl, O, S, P, K, Na and Ca elements, molecular weight less than 500. No changes in the fullset; just added sub-datasets.
2019-05-29: Ver.1.0.3 is released
2019-02-28: Ver.1.0 is released
Downloads
- The PubChemQC PM6 dataset (ver.1.0.3.3) can be downloaded from here.
- The PubChemQC PM6 dataset (ver.1.0.3.3) all (all elements, neutral and spinflipped, anion, cation) (774GB)
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The PubChemQC PM6 sub-dataset1 (ver.1.0.3.3): contains C, H, O and N elements, molecular weight less than 500, and no salt. (85GB)
- The PubChemQC PM6 sub-dataset2 (ver.1.0.3.3): contains C, H, N, O, P and S elements, molecular weight less than 500, and no salt. (126GB)
- The PubChemQC PM6 sub-dataset3 (ver.1.0.3.3): contains C, H, N, O, P, S, F and Cl elements, molecular weight less than 500, and no salt. (182GB)
- The PubChemQC PM6 sub-dataset4 (ver.1.0.3.3): contains C, H, N, O, P, S, F, Cl, Na, K, Mg and Ca elements, molecular weight less than 500. (187GB)
How to download
I strognly recommend to use Rclone to download files. You can download files via command line.
ChangeLog
ChangeLog Ver. 1.0.3.3
ChangeLog Ver. 1.0.3.2
ChangeLog Ver. 1.0.3.1
ChangeLog Ver. 1.0.3
Known issues
No known issues found.
Older versions
The PubChemQC PM6 dataset (ver.1.0.3.2) can be downloaded from here.
The PubChemQC PM6 dataset (ver.1.0.3.1) can be downloaded from here.
The PubChemQC PM6 dataset (ver.1.0.3) can be downloaded from here.
The PubChemQC PM6 dataset (ver.1.0.0) can be downloaded from here.
Reference
PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic properties
Nakata Maho