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@jonwzheng jonwzheng released this 10 Jul 19:07
· 5 commits to main since this release
v2-1
0b5a488

This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.

The digitized books in this collection include:

  • Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
  • Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
  • Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972

Updates from v2.0:

  • Updates a handful of entries with wrong SMILES: perrin_supp: 4250, 6664, 6665, 6667
  • Update some entries with pKa ordering inconsistent with the remainder of the dataset:
    • Perrin:
      • 1876, 2862, 2867, 3109, 3192, 3198, 3215, 3252, 3302
    • Perrin Supplement:
      • 5082, 7699, 7700, 7497, 7505, 7554-7557, 7566, 7593,7596-7598, 7600, 7603-7611, 7619, 7623
    • Serjeant:
      • 3217, 3224, 3229, 3231, 3824, 4365, 4776, 4777, 5869, 6021
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