QUACPAC 2.0.1

May 2019

  • This version of QUACPAC has been built using OEToolkits 2019.Apr. The previous version was built using OEToolkits 2018.Oct.

New Features

  • New flag -wart added to pKaTyper to enable adding wart numbers with _ to each state.

Minor bug fixes

  • Failed molecules from a Tautomers run with .sdf.gz or .oeb.gz input are now written properly in a correspondiong .sdf.gz or .oeb.gz file.
  • Tautomers output now correctly adds wart to the molecule names, only when there are more than one tautomer.
  • Time required to generate an .sdf output from pKaTyper is now comparable to generating other formats of output.