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#1631 - Add/Remove hydrogens changes Radical value from Diradical (triplet) to Diradical (singlet) #2771

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merged 3 commits into from
Mar 7, 2025

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Simone99
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Generic request

  • PR name follows the pattern #1234 – issue name
  • branch name does not contain '#'
  • base branch (master or release/xx) is correct
  • PR is linked with the issue
  • task status changed to "Code review"
  • code follows product standards
  • regression tests updated

For release/xx branch

  • backmerge to master (or newer release/xx) branch is created

Optional

  • unit-tests written
  • documentation updated

Backmerge request

  • PR name follows the pattern Backmerge: #1234 – issue name
  • PR is linked with the issue
  • base branch (master or release/xx) is correct
  • code contains only backmerge changes

Bump request

  • PR name follows the pattern Bump version to ...
  • add brackets [ ] for 'skip ci' and put it into the body
  • milestone is linked to PR
  • all tickets are closed inside the relevant milestone

…implicit_h, _total_h, _valence, _radicals anymore
@AlexanderSavelyev
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Hi @Simone99 , thanks so much for the PR. Could you please add unit or regression tests. This is required so that in future the indigo does not change the behavior
Test can be added into python regression tests
e.g. https://github.com/epam/Indigo/blob/master/api/tests/integration/tests/basic/fold_unfold.py

or unit molecule

…it has no info or it's 0, added integration tests
@Simone99
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Hi @AlexanderSavelyev , I'm sorry I didn't run all tests and I didn't write mine before I created this PR.
By running all tests I found out I was failing almost all ones related to unfolding, so I fixed the logic underneath and wrote my own tests. Here you'll find the output log of all tests.

@AlexanderSavelyev
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@Simone99 some tests on win failed because of outdated github actions. Could you please merge latest upstream master into your branch?

@Simone99
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Simone99 commented Mar 6, 2025

@Simone99 some tests on win failed because of outdated github actions. Could you please merge latest upstream master into your branch?

Sure thing! I've just merged.

@AlexanderSavelyev AlexanderSavelyev merged commit bb95b69 into epam:master Mar 7, 2025
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@AlexanderSavelyev
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@Simone99 merged, thanks for the PR!

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Add/Remove hydrogens changes Radical value from Diradical (triplet) to Diradical (singlet)
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