cxcalc (

 

 

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

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.

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

Zsolt

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

Hi,

 

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

The bug will be fixed asap.

 Jozsi