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Add a coerce formal charges method to openff code #4142

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Add a coerce formal charges method to openff code #4142

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@orionarcher
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@orionarcher orionarcher commented Oct 27, 2024

Summary

Major changes:

Add a coerce_formal_charges method to the pymatgen.io.openff code, allowing molecules with formal charges to be more accurately parsed.

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)
@orionarcher orionarcher mentioned this pull request Oct 27, 2024
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@shyuep
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shyuep commented Oct 29, 2024

Please add a unittest for the new method. Thanks.
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