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v0.4.1

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@maabuu maabuu released this 16 Apr 13:51
· 32 commits to main since this release

Geometry module:

  • Adds new default behaviour to symmetrize conjugated terminal bonds. This option widens the bounds for bonds in conjugated terminal groups by applying the smallest lower and largest upper bound on bonds between the same atom types. This should allow tightening the bond lengths bounds for groups like the carboxylate anion #62. Thank you @chmnk for your contribution.