Code

Pandas output#39

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Merged

EBjerrum merged 16 commits intoEBjerrum:pandas_outputEBjerrum/scikit-mol:pandas_outputfrom enricogandini:pandas_outputenricogandini/scikit-mol:pandas_outputCopy head branch name to clipboardMar 18, 2024

+5,184-25

Commits

Commits on Mar 7, 2024

• Merge pull request #2 from enricogandini/pandas_output_esben

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  enricogandini

  authored
  5ff9cc6

Commits on Mar 8, 2024

• refactor: remove commented out code

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  enricogandini

  committed
  c5afdde

• test: set minor python version for pandas output and skip pandas_output tests

  enricogandini

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• test: add tests for pandas container with different names and no name

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  enricogandini

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• build: include github test runs for Python versions <= 3.12

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  enricogandini

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  3928593

• refactor: use better Version class to skip tests based on versions

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  enricogandini

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• test: skip tests based on sklearn version

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  enricogandini

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• refactor: define the skip pandas out tests decorator

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  enricogandini

  committed
  11e0988

Commits on Mar 9, 2024

• tests: make sure pandas containers are created with different names

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  enricogandini

  committed
  c27d19b

• refactor: use a centrally defined default mol column name

  enricogandini

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• refactor: use decorator for get_feature_names that return default mol column name

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• feat: make standardizer compatible with sklearn pandas output

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  enricogandini

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• test: add test that pandas output preserves values

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  enricogandini

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Commits on Mar 10, 2024

• feat: do not prefix fingerprints with zeros

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  enricogandini

  committed
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• docs: add sample notebook to show pandas output

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  enricogandini

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• test: test combined transformer

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  enricogandini

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