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Pull requests: openforcefield/openff-toolkit

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Pull requests list

Add support for N-terminal, protonated, disulfide-bonded cysteine
#2194 opened Jun 5, 2026 by joelaforet Loading…
5 tasks done
1
Test Python 3.14
#2193 opened Jun 5, 2026 by mikemhenry Collaborator • Draft
5 tasks
Use Pixi to manage examples
#2190 opened Jun 1, 2026 by mattwthompson Member Loading…
1 of 5 tasks
@j-wags
1
Do not use AmberTools in examples
#2186 opened May 22, 2026 by mattwthompson Member Loading…
5 tasks
@j-wags
5
Add AshGC to Molecule.assign_partial_charges docstring
#2185 opened May 19, 2026 by mattwthompson Member • Draft
7 of 9 tasks
1
Debug RDKit-based examples workflow
#2183 opened May 14, 2026 by mattwthompson Member • Draft
5 tasks
1
Require RDKit
#2180 opened May 13, 2026 by mattwthompson Member • Draft
1 of 5 tasks
1
Fix pytest config, warnings
#2170 opened Apr 7, 2026 by mattwthompson Member Loading…
8 of 10 tasks
1
6
Fix ForceField.label_molecules docstring
#2156 opened Feb 24, 2026 by mattwthompson Member Loading…
2 of 5 tasks
1
1
Add parameterhandler.hash
#2077 opened Jun 23, 2025 by j-wags Member • Draft
3 of 5 tasks
@mattwthompson
2
[DNM] Allow "experimental-auto" idivf
#1823 opened Feb 7, 2024 by mattwthompson Member • Draft
5 tasks
2
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