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Insights: openforcefield/openff-toolkit
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1 Release published by 1 person
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0.16.8 0.16.8 Minor release
published
Feb 25, 2025
2 Pull requests merged by 1 person
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Add
Molecule.clear_conformers
#2015 merged
Feb 25, 2025 -
Add/update more type annotations
#2006 merged
Feb 25, 2025
1 Pull request opened by 1 person
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Use Hill formula in large molecule `repr`
#2026 opened
Feb 27, 2025
2 Issues closed by 2 people
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Charge assignment with ambertools failing on ubuntu with python 3.10 in examples CI
#2020 closed
Feb 27, 2025 -
Add method for deleting conformer(s)
#1841 closed
Feb 25, 2025
1 Issue opened by 1 person
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Molecule.from_file() causes segmentation fault when used alongside ccdc modules
#2027 opened
Feb 28, 2025
5 Unresolved conversations
Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.
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`Topology.identical_molecule_groups` scales poorly with many large molecules
#2008 commented on
Feb 24, 2025 • 0 new comments -
assigning partial charges fails if conformer generation fails
#1741 commented on
Feb 26, 2025 • 0 new comments -
Rework are_isomorphic method of Molecule class for polymers
#1734 commented on
Feb 26, 2025 • 0 new comments -
`Molecule.__repr__` effectively hangs for large molecules
#2013 commented on
Feb 27, 2025 • 0 new comments -
Speed up identical molecule detection
#2025 commented on
Feb 25, 2025 • 0 new comments