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mol2morgan_fingerprint: remove deprecated fp function #83

Merged
merged 8 commits into from
Sep 23, 2024
Merged

mol2morgan_fingerprint: remove deprecated fp function #83

merged 8 commits into from
Sep 23, 2024

Commits on Sep 9, 2024

  1. mol2morgan_fingerprint: remove deprecated fp function 

        - Remove AllChem.GetMorganFingerprintAsBitVect
      from the code because it is deprecated.
    - Add a test to ensure the bit2atom mapping works
      as intended.
    @JochenSiegWork
    JochenSiegWork committed Sep 9, 2024
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Commits on Sep 20, 2024

  1. Error handling sanitize bug (#85) 

    * fix molsanitize exception error catching

* linting

* isort on other stuff
    @frederik-sandfort1 @JochenSiegWork
    frederik-sandfort1 authored and JochenSiegWork committed Sep 20, 2024
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  2. Inchitomol (#86) 

    * fix molsanitize exception error catching

* linting

* isort on other stuff

* add inchitomol element
    @frederik-sandfort1 @JochenSiegWork
    frederik-sandfort1 authored and JochenSiegWork committed Sep 20, 2024
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  3. Add --check-only flag to isort (#88)

    @c-w-feldmann @JochenSiegWork
    c-w-feldmann authored and JochenSiegWork committed Sep 20, 2024
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  4. docu: update readme, add image, add feature calc notebook (#90) 

    * docu: update readme, add image, add feature calc notebook

* readme: add feature calculation example

* readme: add published Molpipeline paper link

* notebooks: add header to feature calculation
    @JochenSiegWork
    JochenSiegWork committed Sep 20, 2024
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  5. add counted fps to test

    @JochenSiegWork
    JochenSiegWork committed Sep 20, 2024
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  6. Merge branch 'main' into remove_deprecated_fingerprint_function

    @JochenSiegWork
    JochenSiegWork authored Sep 20, 2024
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  7. Merge branch 'main' into remove_deprecated_fingerprint_function

    @JochenSiegWork
    JochenSiegWork authored Sep 20, 2024
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