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Molecular input #234

Merged
merged 27 commits into from
Aug 2, 2023
Merged

Molecular input #234

merged 27 commits into from
Aug 2, 2023

Commits on May 23, 2023

  1. working. only tests remaining

    Simon committed May 23, 2023
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Commits on May 24, 2023

  1. updated botorch validator and black

    Simon committed May 24, 2023
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Commits on Jun 30, 2023

  1. tests

    Simon committed Jun 30, 2023
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Commits on Jul 1, 2023

  1. tests complete

    Simon committed Jul 1, 2023
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  2. general fixes and more tests

    Simon committed Jul 1, 2023
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  3. added skipif lines related to no rdkit to tests

    Simon committed Jul 1, 2023
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  4. rdkit-related skips to tests

    Simon committed Jul 1, 2023
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Commits on Jul 8, 2023

  1. refactored

    Simon Sung committed Jul 8, 2023
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  2. refactored

    Simon Sung committed Jul 8, 2023
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Commits on Jul 10, 2023

  1. Clean up

    Simon Sung committed Jul 10, 2023
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Commits on Jul 11, 2023

  1. removed descriptor_values for MolecularInput

    Simon Sung committed Jul 11, 2023
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Commits on Jul 16, 2023

  1. added tests and improved validate transform_specs

    Simon Sung committed Jul 16, 2023
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  2. more robust tests against rdkit

    Simon Sung committed Jul 16, 2023
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  3. more robust tests against rdkit

    Simon Sung committed Jul 16, 2023
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Commits on Aug 1, 2023

  1. Merge branch 'main' into basic_molecular_input

    @jduerholt
    jduerholt committed Aug 1, 2023
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  2. fix test

    @jduerholt
    jduerholt committed Aug 1, 2023
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  3. set default descriptors for tanimoto

    @jduerholt
    jduerholt committed Aug 1, 2023
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  4. fix issue with annotated

    @jduerholt
    jduerholt committed Aug 1, 2023
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  5. fix bug

    @jduerholt
    jduerholt committed Aug 1, 2023
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  6. skip tests if rdkit not available

    @jduerholt
    jduerholt committed Aug 1, 2023
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  7. remove dependency on rdkit in molfeatures

    @jduerholt
    jduerholt committed Aug 1, 2023
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  8. take test into account

    @jduerholt
    jduerholt committed Aug 1, 2023
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  9. fix pyright

    @jduerholt
    jduerholt committed Aug 1, 2023
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  10. fix pyright2

    @jduerholt
    jduerholt committed Aug 1, 2023
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Commits on Aug 2, 2023

  1. fix test

    @jduerholt
    jduerholt committed Aug 2, 2023
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  2. update list of names

    @jduerholt
    jduerholt committed Aug 2, 2023
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  3. bump rdkit dependency

    @jduerholt
    jduerholt committed Aug 2, 2023
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