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@MehtapIsik MehtapIsik released this 28 Nov 20:19
· 437 commits to master since this release
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Learn about vigilant mode.

Updates pKa challenge microstate lists, according to following corrections:

  1. Incorporates missing microstates according to suggestions from participants.
  2. Removes duplicate microstates (due to resonance structures and stereoisomers).

Updated microstates and their microstate IDs can be found in SMXX_microstates.csv files under physical_properties/pKa/microstates directory. Deprecated microstates and their microstate IDs are recorded in SMXX_microstates_deprecated.csv files.

Minor updates to pKa challenge instructions are made for clarity.

More details can be found in #20

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