Dot-disconnected formula not working when fragment in group

We have many "salt" molecules, with K+, HCL, etc. as fragments.





In order to ease entering some of the larger substructures such as B-F3K+ we've created shortcut groups.





The structure is correct, but marvin returns a bad dot disconnected formula for any fragment that is contained in a group.





Ex.


The attached molecule should have a dot disconnected formula of:


Dot-disconnected formula =C6H7BF3N2O2.K





But, if BF3K is part of a group, Marvin gives the formula as:


Dot-disconnected formula = C6H7BF3KN2O2


Even if expanded.





If expanded and UNGROUPED, it becomes:





Dot-disconnected formula = C6H7BF3N2O2.K





Seems like a bug. Any ideas?





Our users have gotten used to using Marvin to return the correct formula, yet in all cases where a SALT or fragment is part of a group, the dot disconnected formula is not right.





Nolan M.


Frontier Scientific, Inc.

Thanks for reporting this problem, it could be reproduced. We will fix it soon (not in 5.2)

The calculation has been fixed in version 5.2 coming out in a couple of days.