QUACPAC 2.0.2

Nov 2019

  • This version of QUACPAC has been built using OEToolkits 2019.Oct. The previous version was built using OEToolkits 2019.Apr.

New Features

  • FixpKa now takes a -prefix parameter.

Minor bug fixes

  • Progress output for Tautomers and pKaTyper has been cleaned up.
  • pKaTyper now outputs the input molecule as is if it fails to enumerate charges. Previously it produced a fatal error.
  • The -out parameter in FixpKa is now optional.
  • FixpKa now sends warning information to a log file.