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[1] Squash opr #1

Merged
merged 20 commits into from
May 6, 2024
Merged

[1] Squash opr #1

merged 20 commits into from
May 6, 2024

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fgrunewald
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This is the first draft of the squash bonding operator. The logic is to simply keep the atoms first and put a bond between them as per the usual workflow. In the end, they get squashed, and the fragment graphs as well as fragment IDs updated.

@fgrunewald fgrunewald requested a review from pckroon April 14, 2024 13:03
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pckroon reviewed Apr 15, 2024
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I need a bit more time to fully digest this code, but I have some first questions :)

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@fgrunewald fgrunewald requested a review from pckroon April 16, 2024 14:12
@fgrunewald fgrunewald changed the title Squash opr [1] Squash opr Apr 22, 2024
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pckroon requested changes Apr 30, 2024
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Looking good! Some doubts and questions from my side.
I still think the [$] syntax to be... strange. What would happen with e.g. C[$]C?

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@pckroon pckroon mentioned this pull request May 1, 2024
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@fgrunewald fgrunewald requested a review from pckroon May 5, 2024 13:55
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@fgrunewald fgrunewald merged commit 56752fe into master May 6, 2024
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@fgrunewald @pckroon