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v0.1.2

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@ch4perone ch4perone released this 12 Mar 15:13
· 121 commits to main since this release
v0.1.2
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Learn about vigilant mode.

Quality of Life Improvements

  • Fix issues with MSP output format
  • Fix small deviation in hydrogen weight calculation
  • Add more information to MGF and MSP output formats
  • Add a debugging command line option (for detecting invalid smiles)
  • Add an option to set a minimum peak probability threshold
  • Update the README.md with images and a reference to the publication
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