Issues

• [ENH] Protocol registry

  OpenFreeEnergy/gufe#852 · Filter by author IAlibay opened on Oct 27, 2026

• [ENH] Add convience property to SmallMoleculeComponent to get the partial charge

  OpenFreeEnergy/gufe#850 · Filter by author IAlibay opened on Oct 27, 2026

• [enh] Add "number of atoms" convenience for explicit components

  OpenFreeEnergy/gufe#842 · Filter by author IAlibay opened on Oct 5, 2026

• Update CITATION.cff file to reflect the current lead maintainer & new contributors

  OpenFreeEnergy/gufe#840 · Filter by author IAlibay opened on Sep 28, 2026
  

• [enhancement] Encourage downstream developers to report all errors in an ExceptionGroup in .validate

  OpenFreeEnergy/gufe#838 · Filter by author IAlibay opened on Sep 22, 2026

• Add a "ignore failure" kwarg to Protocol .validate (and by consequence .create)

  OpenFreeEnergy/gufe#837 · Filter by author IAlibay opened on Sep 22, 2026 · 1.14.0
  1

• rename fixture names for clarity

  OpenFreeEnergy/gufe#836 · Filter by author atravitz opened on Sep 17, 2026
  

• Add .offxml to small molecule force field settings entry.

  OpenFreeEnergy/gufe#833 · Filter by author IAlibay opened on Sep 1, 2026 · 1.14.0
  

• Should SmallMoleculeComponent pull charges from a mol2 input

  OpenFreeEnergy/gufe#828 · Filter by author jthorton opened on Aug 21, 2026 · 1.14.0

• add AtomMappingScorer type

  OpenFreeEnergy/gufe#790 · Filter by author atravitz opened on May 27, 2026

• Add convenience method to get the difference in formal charge between two SmallMoleculeComponents

  OpenFreeEnergy/gufe#783 · Filter by author IAlibay opened on Apr 17, 2026
  2

• Assign mapping a default value of None in Protocol.validate

  OpenFreeEnergy/gufe#782 · Filter by author IAlibay opened on Apr 17, 2026 · 1.14.0
  1

  

• ProtocolUnitResult should have a reference to the ProtocolUnit that created it

  OpenFreeEnergy/gufe#781 · Filter by author IAlibay opened on Apr 16, 2026
  2

• try using pixi

  OpenFreeEnergy/gufe#776 · Filter by author atravitz opened on Mar 31, 2026
  1

• Network-wide validation

  OpenFreeEnergy/gufe#763 · Filter by author jthorton opened on Mar 18, 2026 · 1.14.0

• expose select test fixtures in the api

  OpenFreeEnergy/gufe#756 · Filter by author atravitz opened on Mar 4, 2026
  2

  

• Need a contributors guide

  OpenFreeEnergy/gufe#749 · Filter by author mikemhenry opened on Feb 25, 2026
  1

  

• interrogate pre-commit hook doesn't work when using pixi

  OpenFreeEnergy/gufe#747 · Filter by author ethanholz opened on Feb 24, 2026
  1

• weekly test of minimal deps

  OpenFreeEnergy/gufe#746 · Filter by author mikemhenry opened on Feb 23, 2026

• Cache the density property on ExplicitPDBComponent?

  OpenFreeEnergy/gufe#735 · Filter by author IAlibay opened on Feb 12, 2026

• Count molecules method for SolvatedPDBComponent

  OpenFreeEnergy/gufe#734 · Filter by author hannahbaumann opened on Feb 12, 2026

• add callback argument to validation method(s)

  OpenFreeEnergy/gufe#733 · Filter by author atravitz opened on Feb 11, 2026 · 1.14.0

• GufeTokenizables cannot contain a dictionary with other GufeTokenizables as keys

  bugmodule-tokenization
  OpenFreeEnergy/gufe#714 · Filter by author ianmkenney opened on Jan 23, 2026
  1

  

• Direct serialization of GufeTokenizable attributes holding GufeKey instances produces false round tripping

  module-tokenizationserialization
  OpenFreeEnergy/gufe#713 · Filter by author ianmkenney opened on Jan 22, 2026
  1

  

• GufeTokenizable definitions containing other GufeTokenizable objects inside a tuple produces confusing exception

  OpenFreeEnergy/gufe#711 · Filter by author ianmkenney opened on Jan 16, 2026
  1