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1.0.2 patches#53

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timbernat merged 31 commits intomainfrom
patches
Feb 25, 2026
Merged

1.0.2 patches#53
timbernat merged 31 commits intomainfrom
patches

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@timbernat
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@timbernat timbernat commented Feb 25, 2026

Description

Collection of fixes and improvements for patch release

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Catch and correct RDKit stereoinversion bug
  • Add support for arbitrary names for polymer repeat units
    • Ensure backwards compatible - provide extensive tests
  • Add SetSerializer to jsonio
  • Expanded test coverage and correctness
  • Reduce requirements for installation
  • Ensure examples remain runnable

Status

  • Check that tests (including for examples) pass
  • Update READMEs to docs links

timbernat and others added 30 commits December 9, 2025 22:18
Added the GNU General Public License version 3 to the project.
Added extensive suite of test examples to verify that the outputs
of build_linear_polymer() for a particular combination of sequence,
n_monomers, and terminal group orientation build a molecule with
repeat units in the order one would expect
This reverts commit 89a66f4.
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❌ Patch coverage is 93.87755% with 3 lines in your changes missing coverage. Please review.
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@timbernat timbernat merged commit 43cb669 into main Feb 25, 2026
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2 participants