User 870ab5b546
19-03-2007 23:46:30
The basic pKa of C3 in C#C[CH-]C#C should be about 33, not 47, as calculated in Marvin 4.1.6.
The terminal C in CC#C is still not recognized as acidic by the pKa plugin. It should be so recognized.
User 851ac690a0
27-03-2007 10:36:22
Ok. Thanks. We will fix this problem.
Jozsi
User 870ab5b546
23-01-2008 18:20:36
Hi,
Is this bug fixed in Marvin 4.1.14? Marvin 5.0.0?
-- Bob
User 851ac690a0
23-01-2008 18:39:42
Hi,
Yes, this bug fixed in 5.0.
Jozsi
User 870ab5b546
23-01-2008 18:42:47
I suppose you mean the first bug. I put any simple alkyne into Marvin 5.0, and it still tells me that there are no ionizable atoms. This is a serious deficiency.
User 870ab5b546
23-01-2008 18:48:24
I should add that delivering an accurate pKa for a propargylic, allylic, or alkynyl anion in dynamic mode is a big improvement over past versions. Thanks!
I notice that ordinary alkyl anions are still not recognized, though. But that's a less serious problem; we can always deal with them as a special case.