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Add in place and multithread support for more of the MolStandardize code #6970

Merged
merged 8 commits into from
Dec 12, 2023
Merged

Add in place and multithread support for more of the MolStandardize code #6970

merged 8 commits into from
Dec 12, 2023

Commits on Dec 7, 2023

  1. add inPlace version of the LargestFragmentChooser

    @greglandrum
    greglandrum committed Dec 7, 2023
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  2. more inplace support in standardization 

    multithreaded inplace support

still needs more looking at pre-PR
    @greglandrum
    greglandrum committed Dec 7, 2023
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Commits on Dec 8, 2023

  1. in place tautomer canonicalization and tautomer parent

    @greglandrum
    greglandrum committed Dec 8, 2023
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  2. warning removal

    @greglandrum
    greglandrum committed Dec 8, 2023
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  3. add python wrappers for that

    @greglandrum
    greglandrum committed Dec 8, 2023
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  4. unrelated: make boost::stacktrace work again 

    should have noticed this a while ago
    @greglandrum
    greglandrum committed Dec 8, 2023
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  5. sanitize the result of fragmentInPlace to be consistent with previous… 

    … behavior
    @greglandrum
    greglandrum committed Dec 8, 2023
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Commits on Dec 12, 2023

  1. changes in response to review

    @greglandrum
    greglandrum committed Dec 12, 2023
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