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Extended functionalities#37

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FriederikeBiermann wants to merge 4 commits intomainfrom
extended_functionalities
Open

Extended functionalities#37
FriederikeBiermann wants to merge 4 commits intomainfrom
extended_functionalities

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@FriederikeBiermann
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Added a lot of trans AT KS subsubtypes (mostly non-elongating versions of already existing subtypes), as well as a functionality to enable water quenching in terpene cyclization

@BTheDragonMaster
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BTheDragonMaster commented Aug 29, 2025

It seems one of your commits failed a test (unknown KS domain subtype when generating random clusters) - could you check if it is the test that needs updating or your code?

@BTheDragonMaster
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I believe you added KS domain subtypes only to trans_at.py, but not to domain_types.py - that might have caused the issue.

@FriederikeBiermann
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Thank you so much for noticing! The test failing rn is stemming from me defining the stereospecifity of the BETA_D_OME subsubtype to actually incorporate the correct subtype of the KR to include the D-confirmation. I will change it in the asserted structure in the test.

@BTheDragonMaster
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BTheDragonMaster commented Aug 29, 2025

Great, thank you for adding these! One last check that would be good to do is to run ~1000 random trans-AT systems (and also hybrid systems with cis-AT and NRPS) and make sure nothing breaks - when that's been done I'm happy to merge!

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