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.