This version of QUACPAC has been built using OEToolkits 2019.Oct. The previous version was built using OEToolkits 2019.Apr.
FixpKa now takes a
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.
-outparameter in FixpKa is now optional.
FixpKa now sends warning information to a log file.