User 568550d85a
25-05-2009 08:57:42
Hi,
I think we found some bugs in the most stable tautomer routine:
CC=NN
C1C=NNC1
C=NO
> cxcalc moststabletautomer >
CCN=N
C1CN=NC1
CN=O
So pyrazoles are threated incorrectly and oximes are converted to nitroso groups which is not good.
lorenz
User 851ac690a0
16-06-2009 10:21:49
Hi,
Thank you for reporting this bug. The fixed version (5.2.3) will be available in July.
Jozsi
User 568550d85a
16-06-2009 11:41:23
I just read a fantastic article:
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases, J. Chem. Inf. Model. 2009, 49, 68–75
It would be really nice to have such a comprehensive and sophisticated method in jchem. (And it is always good to have a reference for a calculation method, then people critisize less =)
User 851ac690a0
16-06-2009 15:16:47
Hi,
Thanks for the reference and the proposal. I don't have to much time to write publication since I'm developing many other methods. May be I will write publication about pKa calculation in the near future. Your test and comments are welcomed.
Thanks.
Jozsi