Inconsistency when printing majorms output to InChI

User 8961c1b53b

30-08-2012 17:12:33

I've discovered that while I can run this successfully:


cxcalc -N hi majorms -H 7 -f mol:-a <mol file>

There are instances when I change the output format to InChI that this describes the input mol file has having an inconsistent structure:


cxcalc -N hi majorms -H 7 -f inchi:-a <mol file>

The InChI string is still generated however, but I'm unsure whether the calculations by majorms were successfully applied.  This isn't a problem in a sense, as I can convert the mol file generated the first time into an InChI string, but it still seems like a bug of some kind.

I've attached a sample mol file.

ChemAxon 2136dd2f4b

30-08-2012 18:19:22



There is a valence error in the input mol file ADENOSYLCOBALAMIN.mol ,therefore, the  "inconsistent structure" message generated and the "majorms" calculation is omitted. So the calculation necessarily  will be unsuccesfull which does not depends on the output file format.