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Pull requests: openforcefield/openff-toolkit

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Pull requests list

Resolve #1096 with an optional argument for <_generate_unique_atom_names()>
#1881 opened May 29, 2024 by j-wags Loading…
5 tasks
8
docs: updated docs for SMIRNOFF spec around AMBER/GROMACS
#1878 opened May 24, 2024 by ethanholz Loading…
1 of 5 tasks
6
[DNM] Allow "experimental-auto" idivf
#1823 opened Feb 7, 2024 by mattwthompson • Draft
5 tasks
2
Allow pytest 8
#1822 opened Feb 5, 2024 by mattwthompson • Draft
5 tasks
3
Enumerate input molecule with stereoisomers
#1781 opened Nov 28, 2023 by mattwthompson • Draft
5 of 6 tasks
Enumerate input molecule with tautomers
#1780 opened Nov 28, 2023 by mattwthompson Loading…
5 tasks done
9
Add newline at end of OFFXML files
#1762 opened Nov 7, 2023 by mattwthompson • Draft
5 tasks
1
Test on Python 3.12
#1755 opened Oct 31, 2023 by mattwthompson • Draft
5 tasks
3
Visualize fixes
#1751 opened Oct 19, 2023 by Yoshanuikabundi Loading…
4 tasks done
11
Do not allow unique_molecules=None when required
#1742 opened Oct 13, 2023 by mattwthompson Loading…
7 tasks done
1
1
Allow Pydantic v2 in test environments
#1684 opened Aug 4, 2023 by mattwthompson Loading…
5 tasks
7
[WIP] Add a warning to Topology.from_pdb if the stereo of the molecule in the PDB is different from the substructure template or unique mol
#1583 opened Apr 17, 2023 by j-wags Loading…
5 tasks
2
ProTip! Updated in the last three days: updated:>2024-05-26.