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MoleculeNet Cheatsheet #3368

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merged 25 commits into from
May 1, 2023
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JoseAntonioSiguenza
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Cheatsheet of deepchem's datasets

Fix #3330

This PR adds a cheatsheet on MoleculeNet datasets for new users to identify more easily the type of data each set contains.

Type of change

Please check the option that is related to your PR.

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to not work as expected)
    • In this case, we recommend to discuss your modification on GitHub issues before creating the PR
  • Documentations (modification for documents)

Checklist

  • My code follows the style guidelines of this project
    • Run yapf -i <modified file> and check no errors (yapf version must be 0.32.0)
    • Run mypy -p deepchem and check no errors
    • Run flake8 <modified file> --count and check no errors
    • Run python -m doctest <modified file> and check no errors
  • I have performed a self-review of my own code
  • I have commented my code, particularly in hard-to-understand areas
  • I have made corresponding changes to the documentation
  • I have added tests that prove my fix is effective or that my feature works
  • New unit tests pass locally with my changes
  • I have checked my code and corrected any misspellings

Cheatsheet of deepchem's datasets
@JoseAntonioSiguenza
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@rbharath I wasn't able to run make html in deepchem/docs directory (I think it's an update problem of my branch). Besides, I ran it locally and here are the renders. However, I think the table is too large and could be shocking for a user. I'm happy know commentaries.

@JoseAntonioSiguenza
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Here is a render from doc directory.
Screen Shot 2023-04-28 at 08 29 51
Screen Shot 2023-04-28 at 08 30 07
Screen Shot 2023-04-28 at 08 30 18

.gitignore Outdated
**/*.ipynb_checkpoints/
examples/tutorials/Training_a_Normalizing_Flow_on_QM9.ipynb
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Can you remove these changes?

@@ -0,0 +1,42 @@
Name,Description,Type ,Data Points,Reference
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"desccription.csv" -> "description.csv"

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@rbharath rbharath left a comment

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Left a few comments. Once addressed and rebased good to merge

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LGTM

@rbharath rbharath merged commit a38a717 into deepchem:master May 1, 2023
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Add MoleculeNet Cheatsheet
4 participants