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@corinwagen corinwagen released this 16 Apr 01:24
· 87 commits to master since this release
v0.2.11
5ec15e4

Major updates:

  • Added ability to Boltzmann-weight properties from conformational ensembles with ConformationalEnsemble.boltzmann_average("property", temp=450).
  • Added ability to compute GFN2-xtb energies for static molecules with Molecule.compute_energy()

Minor updates:

  • Fixed ReadTheDocs bug which was breaking autogen of API. Sorry!
  • Caught some m/z computation bugs.
  • Added Molecule.coulomb_analysis() to calculate pairwise charge–charge interactions between fragments.

Happy Easter!

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