1 Release published by 1 person

• 0.16.8 0.16.8 Minor release

  published Feb 25, 2025

2 Pull requests merged by 1 person

• 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

• Use Hill formula in large molecule `repr`

  #2026 opened Feb 27, 2025

2 Issues closed by 2 people

• 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

• 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.

• `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