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Added more atom typing for OPLS-AA
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@seamm seamm released this 08 Sep 18:03
· 27 commits to main since this release
2023.9.8
fd3bb18
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Added typing for the following functional groups, which were missed in the first implementation.

  • cyclopropane -CH2-, -CHR-, and -CR2-
  • hexafluorobenzene
  • difluorobenzene
  • bromobenzene
  • iodobenzene
  • thiophenol
  • alkyl nitriles
  • nitroalkanes
  • nitrobenzene
  • methylene in phenylacetonitrile
  • corrections to methylene nitrile anion
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