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Improved Abbreviation Handling#991

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egonw merged 13 commits intomainfrom
abbreviations-rebased
Aug 8, 2023
Merged

Improved Abbreviation Handling#991
egonw merged 13 commits intomainfrom
abbreviations-rebased

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@johnmay
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@johnmay johnmay commented Aug 8, 2023

Improvements to the Abbreviation algorithm, options, and functionality.

  • We can now generate more (and better) abbreviations than before, for example. Et3P and Ph2
  • Rather than some true/false flags, there is now some enum options to tune how things work: factory.with(Abbreviations.Option.ALLOW_SINGLETON); factory.without(Abbreviations.Option.AUTO_CONTRACT_TERMINAL);
  • When abbreviations are applied has be tweaked, previously if <40% of the atoms were in the contraction it was applied. Now it does <50% but splits out ring atoms. This means if there is a single ring in a structure or two rings of the same sizes it does not get contracted.
  • It is also now possible to provide an indication that atoms should be keep together and not have an abbreviation split them. This is most useful to substructure highlighting.

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sonarqubecloud bot commented Aug 8, 2023

Kudos, SonarCloud Quality Gate passed!    Quality Gate passed

Bug A 0 Bugs
Vulnerability A 0 Vulnerabilities
Security Hotspot A 0 Security Hotspots
Code Smell A 29 Code Smells

87.1% 87.1% Coverage
0.0% 0.0% Duplication

@egonw egonw merged commit 4205415 into main Aug 8, 2023
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egonw commented Aug 8, 2023

Looks good to me. Thanks for the clear tests!

@johnmay
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johnmay commented Aug 8, 2023

Right time for a release I think

@egonw
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egonw commented Aug 9, 2023

Right time for a release I think

@johnmay, yeah, it's been a year. Very much supporting this idea!

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johnmay commented Aug 9, 2023

Right time for a release I think

@johnmay, yeah, it's been a year. Very much supporting this idea!

I do intend to do them more frequently… stuff just gets in the way

@egonw
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egonw commented Aug 9, 2023

Yeah, I know how it goes.

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2 participants