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v0.4.6

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@github-actions github-actions released this 20 Dec 12:07
d3d796f

BiochemicalAlgorithms v0.4.6

Diff since v0.4.5

Merged pull requests:

Closed issues:

  • FF: type name and charge assignments fail if atom name is given as SubString (#147)
  • Substructures: SMARTS matching is broken (#149)
  • Substructures: constructor fails for non-Float32 atom containers (#150)