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Support SmallMoleculeComponents as host in ABFE Protocol#2020

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IAlibay wants to merge 20 commits into
mainfrom
smc_hosts_abfe
Open

Support SmallMoleculeComponents as host in ABFE Protocol#2020
IAlibay wants to merge 20 commits into
mainfrom
smc_hosts_abfe

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@IAlibay

@IAlibay IAlibay commented Jun 17, 2026

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Fixes #2006

Checklist

  • All new code is appropriately documented (user-facing code must have complete docstrings).
  • Added a news entry, or the changes are not user-facing.
  • Ran pre-commit: you can run pre-commit locally or comment on this PR with pre-commit.ci autofix.

Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).

Developers certificate of origin

@IAlibay

IAlibay commented Jun 17, 2026

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pre-commit.ci autofix

@codecov

codecov Bot commented Jun 17, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.63%. Comparing base (8b413b1) to head (6d5379d).

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2020      +/-   ##
==========================================
- Coverage   94.95%   90.63%   -4.33%     
==========================================
  Files         217      217              
  Lines       20777    20833      +56     
==========================================
- Hits        19729    18881     -848     
- Misses       1048     1952     +904     
Flag Coverage Δ
fast-tests 90.63% <100.00%> (?)
slow-tests ?

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@IAlibay IAlibay marked this pull request as ready for review June 17, 2026 14:06
@IAlibay IAlibay self-assigned this Jun 17, 2026
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No API break detected ✅

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Add support for non-protein hosts in the ABFE protocol

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