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, instead of producing a fatal error.

• The -out parameter in FixpKa is now optional.

• FixpKa now sends warning information to a log file.