The PubChemQC PM6 datasets

License and Copyright

Copyright © 2019,2020 NAKATA Maho, MAEDA Toshiyuki, SHIMAZAKI Tomomi, HASHIMOTO Masatomo

The PubChemQC PM6 datasets are licensed under a Creative Commons Attribution 4.0 International License.

News

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)
• 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

How to download the target folder to your local machine

1. Setup rclone for your google drive.
2. Check the configuration of rclone on your terminal. Please confirm that your rclone is configured correctly with the following command:

   % rclone --config ~/.config/rclone/rclone.conf ls (your rclone conf name):/
   

   You should see the contents of your own Google Drive. You can stop the listing by "Ctrl-C" if it takes too long time.
3. Visit the following target folder with your Google Account on your web browser:
   https://drive.google.com/drive/folders/1nqoWKZR7oB33YFIKI7FFKeqqOoVOpKr1
   Once accessed, the folder will be visible in your Google Drive "Shared with me" folder, and can be accessed via your own Google Drive with the rclone "--drive-shared-with-me" option.
4. Download (copy) the target folder to your local machine as follows on your terminal:

   % rclone --config ~/.config/rclone/rclone.conf --drive-shared-with-me sync --progress (your rclone conf name):/pm6opt_ver1.0.3.3/CHNOPSFCl500noSalt ~/(target location on your local machine)
   

How to copy the target folder to your own Google Drive

1. Check the configuration of rclone on your terminal (same as the above). Please confirm that your rclone is configured correctly with the following command:

   % rclone --config ~/.config/rclone/rclone.conf ls (your rclone conf name):/
   

   You should see the contents of your own Google Drive. You can stop the listing by "Ctrl-C" if it takes too long time.
2. Create a symbolic link to the target folder in your own Google Drive.
   1. Visit the following target folder with your Google Account on your web browser:
      https://drive.google.com/drive/folders/1nqoWKZR7oB33YFIKI7FFKeqqOoVOpKr1
   2. Click the target folder name (in the line beginning with "Shared with me ...") and click "Add shortcut to Drive" on the popup menu.
   3. Specify the folder/location where you want to create a symbolic link to the folder.
   4. Check the symbolic link created by the previous step as follows on your terminal:

      % rclone --config ~/.config/rclone/rclone.conf ls (your rclone conf name):/(location where you created the symbolic link in Step 2)
      

3. Copy the target folder to your Google Drive as follows on your terminal:

   % rclone --config ~/.config/rclone/rclone.conf sync --progress (your rclone conf name):/(location where you created the symbolic link in Step 2) (your rclone conf):/(target location)
   

ChangeLog

Known issues

Older versions

Reference