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Improve isodesmic and add element balance constraints #2596

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Improve isodesmic and add element balance constraints #2596

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Commits on Jan 24, 2024

  1. Update year in license

    @hwpang
    hwpang committed Jan 24, 2024
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  2. imports sorting by formatter

    @hwpang
    hwpang committed Jan 24, 2024
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Commits on Jan 25, 2024

  1. Add improvements by @amarkpayne

    @hwpang
    hwpang committed Jan 25, 2024
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  2. Add constraints for element balance

    @hwpang
    hwpang committed Jan 25, 2024
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  3. Add pyutilib to catch ApplicationError

    @hwpang
    hwpang committed Jan 25, 2024
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  4. Formatting by formatter

    @hwpang
    hwpang committed Jan 25, 2024
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  5. Catch TypeError

    @hwpang
    hwpang committed Jan 25, 2024
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Commits on Jan 30, 2024

  1. Add representation string

    @hwpang
    hwpang committed Jan 30, 2024
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  2. Sort bond atom to reduce redundancy

    @hwpang
    hwpang committed Jan 30, 2024
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  3. Sort feature to enhance reproducibility for featurizing

    @hwpang
    hwpang committed Jan 30, 2024
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  4. Get constraints with new methods as constraint map no longer exists

    @hwpang
    hwpang committed Jan 30, 2024
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  5. Remove the element components as we implement element constraints in … 

    …different ways
    @hwpang
    hwpang committed Jan 30, 2024
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  6. Update test results

    @hwpang
    hwpang committed Jan 30, 2024
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Commits on Apr 22, 2024

  1. Merge branch 'main' into isodesmic_2024

    @hwpang
    hwpang committed Apr 22, 2024
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