This version of QUACPAC has been built using OEToolkits 2019.Apr. The previous version was built using OEToolkits 2018.Oct.
-wartadded to pKaTyper to enable adding wart numbers with
_to each state.
Minor bug fixes¶
Failed molecules from a Tautomers run with
.oeb.gzinput are now written properly in a correspondiong
Tautomers output now correctly adds
wartto the molecule names, only when there are more than one tautomer.
Time required to generate an
.sdfoutput from pKaTyper is now comparable to generating other formats of output.