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Add rings #11

Merged
merged 48 commits into from
May 2, 2024
Merged

Add rings #11

merged 48 commits into from
May 2, 2024

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JanoschMenke
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I suddenly had to add_ring branches, which looked identical.
But as I am pulling into your ring branch, it should not matter. I hope.

Changes:

I did not make large changes.

  • I prefer to use ALI6/ARO6 over benzene ..., this allows to keep a consistent naming convention, when we want to integrate 5 rings or larger rings. IMO

  • I added deprecation warning

  • You wanted to have a single API that sets the chemicalType and subtype. And only in the molEditor, have the private attributes ._type and ._subtype. I'd argue that is what is happening, although I am using three different functions to set those. setAtom, setBond and setRing.

@EBjerrum
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Thanks for the effort :-)

@EBjerrum EBjerrum merged commit 01d4f87 into EBjerrum:add_rings May 2, 2024
@JanoschMenke JanoschMenke deleted the add_rings branch May 3, 2024 08:10
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2 participants