Not all pka groups are properly identified by the get_pka() function

Dannnno / Chemistry

Simulation of organic chemistry reactions has been moved here

https://github.com/PyCAOS/CAOS

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Not all pka groups are properly identified by the get_pka() function #1

Closed Dannnno closed 9 years ago

Dannnno commented 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.

Dannnno commented 9 years ago

This is old code that is no longer being supported. When I determine how I'll be implementing pkas I may reopen this issue