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@jonwzheng jonwzheng released this 20 May 19:52
· 4 commits to main since this release
v2-0
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Learn about vigilant mode.

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 IUPAC pKa 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.

Changes from v1.0:

  • Correction of erroneous pKa types for amphoteric molecules
  • Addition of SMILES strings for several thousand new entries, based on manual translation of IUPAC name to SMILES strings
  • New descriptive metadata columns including "solvent", "acidity label"
  • Fixed some entries missing pressures in "pressure" column
  • Fixed dozens of typos in digitization, including several outliers that were off by many pH units
  • Temperatures are now processed to mostly be numeric/floats, with the original temperature data still retained in "original_T" column
  • InChI strings
  • Unique entry IDs (old IDs were not unique)
  • Scans for references from the Serjeant work

Full Changelog: v1-0_initial-release...v2-0

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