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Documentation #8

Merged
merged 13 commits into from
Oct 15, 2023
Merged

Documentation #8

merged 13 commits into from
Oct 15, 2023

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shenoynikhil
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@shenoynikhil shenoynikhil commented Oct 4, 2023 •
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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 shenoynikhil requested a review from prtos as a code owner October 4, 2023 14:57
@shenoynikhil
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@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
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@shenoynikhil shenoynikhil deleted the docs branch October 15, 2023 04:13
@shenoynikhil shenoynikhil mentioned this pull request Oct 21, 2023
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@prtos prtos Awaiting requested review from prtos prtos is a code owner

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