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Integration of CDK ExhaustiveFragmenter #133

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Commits on Oct 7, 2024

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Commits on Oct 12, 2024

  1. work in progress: first rudimentary implementation of the exhaustive …

    …fragmentation utility of the CDK, as a fragmentation option
    ToLeWeiss committed Oct 12, 2024
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Commits on Oct 13, 2024

  1. work in progress: added hydrogen saturation and corrected the setting…

    … of the minimal fragment size of the exhaustive fragmenter
    ToLeWeiss committed Oct 13, 2024
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Commits on Oct 15, 2024

  1. work in progress: functional implementation, except the saturation, o…

    …f the exhaustive fragmentation and added the respective test class
    ToLeWeiss committed Oct 15, 2024
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  2. work in progress: fixed formatting error and modified fragmentation d…

    …ue to automatic saturation
    ToLeWeiss committed Oct 15, 2024
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Commits on Oct 22, 2024

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  2. finalized implementation

    ToLeWeiss committed Oct 22, 2024
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Commits on Oct 28, 2024

  1. minor fixes

    ToLeWeiss committed Oct 28, 2024
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Commits on Nov 4, 2024

  1. applied requested fixes and added some further documentation to the e…

    …xhaustive fragmenter class
    ToLeWeiss committed Nov 4, 2024
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Commits on Nov 7, 2024

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