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Integration of sugar moiety removal functionality #1040

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JonasSchaub
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Reference issue: #854

@JonasSchaub
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@johnmay and @egonw ,

I have put my Sugar Removal Utility into the extra module and there into the tools package. Again, I had to adjust the dependencies of the module a bit. Let me know what you think!

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johnmay commented Feb 15, 2024

Thanks for the updates, I'm quite busy this week/early next but will do an in depth check end of next week. Overall from first glance it looks good and should be OK to merge reasonably quickly - I added one comment about the IPseudoAtom - but Symbol=R is also OK.

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johnmay commented Mar 2, 2024

This one I am less fussy about but some bits are similar:

  • required: use the CDK logging tool rather than the JDK Logger
  • required: remove all cloning
  • required: remove throws of runtime exceptions
  • optional: terser variable names, 'anBlah', 'aBlah', 'tmpBlah' I just really don't like that as a style.

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@johnmay sorry for dropping the ball on this here; I will make the requested changes soon! Thanks for the initial review.

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johnmay commented Mar 21, 2024

Should just be to merge PR I sent you?

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johnmay commented Mar 21, 2024

Then it's good to go

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The PR you sent me is for the functional groups functionality. Good that you mention that because I haven't seen it before (incorrect "watch" settings on my fork, I'm very very sorry). Will get to that as well as soon as possible!

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johnmay commented Mar 21, 2024

Oh right sorry yes, moving house next week so things are all going 100kph ATM.

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Good luck with that, hope it's going well!

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