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v2.4.0
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@dan2097 dan2097 released this 10 May 18:17
· 259 commits to master since this release
2.4.0
ebb5268
  • OPSIN is now licensed under the MIT License
  • Locant labels included in extended SMILES output
  • Command-line now has a name flag to include the input name in SMILES/InChI output (tab delimited)
  • Added support for carotenoids
  • Added support for Vitamin B-6 related compounds
  • Added support for more fused ring system bridge prefixes
  • Added support for anilide as a functional replacement group
  • Allow heteroatom replacement as a detachable prefix e.g. 3,6,9-triaza-2-(4-phenylbutyl)undecanoic acid
  • Support Boughton system isotopic suffixes for 13C/14C/15N/17O/18O
  • Support salts of acids in CAS inverted names
  • Improved support for implicitly positively charged purine nucleosides/nucleotides
  • Added various biochemical groups/substituents
  • Improved logic for determining intended substitution in names with too few brackets
  • Incorrectly capitalized locants can now be used to reference ring fusion atoms
  • Some names no longer allow substitution e.g. water, hydrochloride
  • Many minor precision/recall improvements
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