-
Notifications
You must be signed in to change notification settings - Fork 1
Add industry benchmarkset #40
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Merged
Merged
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
dotsdl
reviewed
Apr 10, 2025
dotsdl
reviewed
Apr 10, 2025
Co-authored-by: David L. Dotson <dotsdl@gmail.com>
Co-authored-by: David L. Dotson <dotsdl@gmail.com>
hannahbaumann
approved these changes
Jan 26, 2026
Contributor
hannahbaumann
left a comment
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Thanks @jthorton , lgtm!
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR adds the industry benchmark dataset prepared here. Each dataset contains the following files:
Future PRs will add other versions of the ligands using different charges and different network types.
Datasets should then be constructed via the combination of a network + ligands with a charge model.
Datasets: