cxcalc (

User 8961c1b53b

21-11-2011 22:14:15

 


 


There are 13 KEGG mol files that cxcalc's majorms plugin considered to be "Inconsistent molecular structure".


I was able to use msketch's StructureChecker to correct all of them as best as I could, and subsequently, these worked fine:


C02202.mol


C08098.mol


C11065.mol


C13932.mol



C18380.mol


C18384.mol



However, these ones still did not:

C00282.mol


C12393.mol


C12394.mol


C18368.mol


C18816.mol


C19040.mol


C19055.mol


The first three in the previous list (C00282, C12393, and C12394) are the ones that I wanted to post about, because StructureChecker said that they were valid, and either had no errors, or successfully corrected all errors.  However, when I ran the saved files against the cxcalc's majorms plugin, I still got an "Inconsistent molecular structure"


I repeat, this contradiction only appeared for C00282, C12393, and C12394.  The other four files had valences that could not be corrected automatically.

ChemAxon e08c317633

22-11-2011 16:46:31

Please attach the mol files, and attach your structure checker configuration XML file as well.


Zsolt

User 8961c1b53b

22-11-2011 17:01:48

file as requested, I did not make any changes to the checking configuration just saved it as is.

User 851ac690a0

23-11-2011 16:28:07

Hi,


 


Thanks for reporting this bug. I was able to reproduce the  "Inconsistent molecular structure" message.


The bug will be fixed asap.


 Jozsi