Create freesolv and mnsol subsets - #118

Merged

jaclark5 merged 29 commits into

mainfrom

add_solvation_subsets

Jun 17, 2026

Commits on Mar 26, 2026

Create freesolv and mnsol subsets
jaclark5
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0187a5c
Update subset
jaclark5
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c7ebfac
Update preparation details
jaclark5
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2681287
Add subset detection
jaclark5
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518b9ea
Merge branch 'main' into add_solvation_subsets
jaclark5
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df92c60
Add use of subsets into plan_asfe
jaclark5
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aa2af3c

Commits on Mar 27, 2026

Update exp*freesolv*.json with 3D based inchikeys
jaclark5
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37de099
Update contributing expectations
jaclark5
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85b7bf8
Apply suggestions from code review

jaclark5
and
Copilot
authored
78bd782
Update path in defeine*subsets.py
jaclark5
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8d35454

Commits on Mar 31, 2026

Update subsets
jaclark5
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36b4f98

Commits on Apr 2, 2026

Update subsets using UMAP swapping
jaclark5
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7340aa2

Commits on Apr 8, 2026

Update preparation details solvation
jaclark5
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dca6c9f
Update subsets
jaclark5
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2a9ed59
Update _example_plan_asfe.py with subset
jaclark5
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4fb1306

Commits on Apr 14, 2026

Update toolkit registry for _example_plan_asfe.py
jaclark5
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c12a05e

Commits on Apr 22, 2026

Canonicalize MNSol smiles and names
jaclark5
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305090c
Update generate mnsol to exclude undefined stereochemistry and update subsets
jaclark5
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ec48589
Update run instructions
jaclark5
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5423852
reformat mnsol preparation details
jaclark5
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8d60d2b
Update explanations
jaclark5
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3da82de

Commits on May 20, 2026

Update gitignore
jaclark5
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a847c5a

Commits on May 21, 2026

Update subset sampling
jaclark5
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cf307bc

Commits on Jun 3, 2026

Update docs to correctly reflect missing ChemEnv
jaclark5
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a639204

Commits on Jun 11, 2026

Merge branch 'main' into add_solvation_subsets
hannahbaumann
authored
8b7b228

Commits on Jun 16, 2026

Update subsets to remove duplicate exp data
jaclark5
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ec15ab5
Fix SMILES
jaclark5
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69cb77d
Merge branch 'main' into add_solvation_subsets
jaclark5
authored
14c15c0

Commits on Jun 17, 2026

Update SDF files
Jennifer Clark
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d543238