Skip to content
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.

Sign up for GitHub

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

Jump to bottom

Documentation #8

Merged
merged 13 commits into from
Oct 15, 2023
Merged

Documentation #8

merged 13 commits into from
Oct 15, 2023

Conversation

shenoynikhil
Copy link
Collaborator

@shenoynikhil shenoynikhil commented Oct 4, 2023 •
edited
Loading

Bug fixes and documentation

Docstrings for Datasets

  • ANI Dataset
  • GEOM
  • COMP6
  • GDML
  • Molecule3D
  • OrbNet Denali
  • QMugs
  • Spice

ReadMe

  • Add instructions to load datasets
  • Create a table of what datasets are available

Bug Fixes

  • Spice does not have energy method mentioned and name instead of smiles in dict
  • QMugs removes hydrogens during preprocessing

Checklist:

  • Was this PR discussed in a issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
  • Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
  • Update the API documentation is a new function is added or an existing one is deleted.

@shenoynikhil
Copy link
Collaborator Author

@prtos could you have a look at the way the docstrings are being written. Do you think its good?

@shenoynikhil shenoynikhil merged commit 28d4389 into main Oct 15, 2023
2 of 3 checks passed
@shenoynikhil shenoynikhil deleted the docs branch October 15, 2023 04:13
@shenoynikhil shenoynikhil mentioned this pull request Oct 21, 2023
Closed
2 tasks
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@prtos prtos Awaiting requested review from prtos prtos is a code owner

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@shenoynikhil