Closed Dannnno closed 9 years ago
Func. Group, pka, calc pka, ID, calc ID, IDs equiv? Ester 25.0 50.0 a4 a2 No Nitrile 25.0 50.0 a1 a2 Yes Ketone 20.0 50.0 a1 a3 Yes Aldehyde 19.0 43.0 a4 a2 No Malonate 13.0 50.0 a4 a4 Yes
This appears to stem from the fact that the get_pka() function has incomplete implementation when the hydrogen is bonded to a carbon.
get_pka()
This is old code that is no longer being supported. When I determine how I'll be implementing pkas I may reopen this issue
Func. Group, pka, calc pka, ID, calc ID, IDs equiv? Ester 25.0 50.0 a4 a2 No Nitrile 25.0 50.0 a1 a2 Yes Ketone 20.0 50.0 a1 a3 Yes Aldehyde 19.0 43.0 a4 a2 No Malonate 13.0 50.0 a4 a4 Yes
This appears to stem from the fact that the
get_pka()
function has incomplete implementation when the hydrogen is bonded to a carbon.