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SMARTS bits #896

Merged
merged 8 commits into from
Sep 10, 2022
Merged

SMARTS bits #896

merged 8 commits into from
Sep 10, 2022

Commits on Sep 10, 2022

  1. Optimise unique (atom) match filtering, add a new filter for providin… 

    …g exclusive matches.
    @johnmay
    johnmay committed Sep 10, 2022
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  2. Remove use of ThreadLocal in favour of an encapsulate SmartsResults. … 

    …The getLastErrorMesg() is no longer thread safe but can be used in simple usages, the SmartsResult should be used in threaded environments.
    @johnmay
    johnmay committed Sep 10, 2022
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  3. Set a flag on "complex" atom expressions, in some case down stream to… 

    …ols may wish to treat "simple" expressions (i.e. not in square brackets) differently.
    @johnmay
    johnmay committed Sep 10, 2022
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  4. Minor fix to the message

    @johnmay
    johnmay committed Sep 10, 2022
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  5. Make these check vs update package-private, this allows us to check a… 

    … filter before we apply it.
    @johnmay
    johnmay committed Sep 10, 2022
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  6. Add a deprecation comment to remind me where to look.

    @johnmay
    johnmay committed Sep 10, 2022
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  7. Extra documentation on the exclusive atom mapping filter.

    @johnmay
    johnmay committed Sep 10, 2022
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  8. Fix test by introducting a new Mappings filter, there is a subtle dif… 

    …ferent between unique atoms (more efficient) and unique atom sets and both can be useful. Consider matching OSO against OS(*)(O)O, there are 2 unique matches over the atoms but 3 over the set of atoms (i.e. we see a new combinatation).
    @johnmay
    johnmay committed Sep 10, 2022
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