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Added a Scikit-learn like train_test_split method #12

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merged 4 commits into from
Apr 5, 2024

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@cwognum cwognum commented Apr 4, 2024

Changelogs


Checklist:

  • Was this PR discussed in an 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 newly introduced feature(s) (if appropriate).
  • Update the API documentation if a new function is added, or an existing one is deleted.
  • Write concise and explanatory changelogs above.
  • If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

You can now do:

from splito import train_test_split

X_train, X_test, y_train, y_test = train_test_split(X, y, smiles=smiles, method="scaffold")

@cwognum cwognum added the enhancement New feature or request label Apr 4, 2024
@cwognum cwognum self-assigned this Apr 4, 2024
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@cwognum cwognum merged commit 0d9c2df into main Apr 5, 2024
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@cwognum cwognum deleted the feat/train-test-split branch April 5, 2024 15:23
@cwognum cwognum mentioned this pull request Apr 6, 2024
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Make a general function for all splitting strategies.
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