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mol2any: get feature names from elements #106

Merged
merged 12 commits into from
Nov 21, 2024
Merged

mol2any: get feature names from elements #106

merged 12 commits into from
Nov 21, 2024

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JochenSiegWork
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- Feature names could not be extracted from fingerprint pipeline elements.
- Added common interface to get names for fingerprints and descriptors.

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mol2any: get feature names from elements
42dec40 
    - Feature names could not be extracted from fingerprint
      pipeline elements.
    - Added common interface to get names for fingerprints
      and descriptors.
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@JochenSiegWork JochenSiegWork self-assigned this Nov 15, 2024
c-w-feldmann
c-w-feldmann reviewed Nov 15, 2024
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We should discuss how we should handle potential non-uniqueness of feature names in the MolToConcatenatedVector. Beside that, we can merge.

molpipeline/mol2any/mol2concatinated_vector.py Outdated Show resolved Hide resolved
tests/test_elements/test_mol2any/test_mol2concatenated.py Show resolved Hide resolved
tests/test_elements/test_mol2any/test_mol2concatenated.py Show resolved Hide resolved
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This PR solves #105

@JochenSiegWork JochenSiegWork merged commit a2ad223 into main Nov 21, 2024
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@JochenSiegWork JochenSiegWork deleted the get_feature_names branch November 21, 2024 12:23
@JochenSiegWork JochenSiegWork mentioned this pull request Nov 21, 2024
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