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Addition of smallMoleculeForceFieldVersion for GAFF and SMIRNOFF#169

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talagayev merged 10 commits intowolberlab:mainfrom
talagayev:smallmoleculeff_versions
Jan 18, 2026
Merged

Addition of smallMoleculeForceFieldVersion for GAFF and SMIRNOFF#169
talagayev merged 10 commits intowolberlab:mainfrom
talagayev:smallmoleculeff_versions

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@talagayev talagayev commented Dec 15, 2025 •
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Fixes #162 and #165

Changes made:

  • Addition of versions for both GAFF and SMIRNOFF force fields, to allow for selection of preferred force field. For SMIRNOFF the default and unconstrained versions were added, while the candidates versions, that are prereleases were not added
  • Addition of smallMoleculeForceFieldVersion as input to generate_transitional_forcefield and generate_forcefield
  • Adjustments of tests in protein_ligand_prep_test.py and forcefield_water_test.py

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • CHANGELOG file updated?
  • Is your name in AUTHORS?

@talagayev talagayev requested a review from NDoering99 December 16, 2025 12:26
@talagayev talagayev merged commit 55457a8 into wolberlab:main Jan 18, 2026
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@talagayev talagayev deleted the smallmoleculeff_versions branch January 18, 2026 16:23
@talagayev talagayev mentioned this pull request Jan 20, 2026
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Addition of forcefield version selection for GAFF and SMIRNOFF

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