"Some features of cannot be converted to smiles" problem

User 8961c1b53b

24-01-2013 18:00:17



I've recently discovered that several MOL files from MetaCyc have been printing out this error message:

"Some features of [#7+]~[Cl-] cannot be converted to smiles. Use the cxsmiles, smarts or cxsmarts format."

(this error message in particular pertains to NH4CL--I've attached the mol file).

The error message is the same for several other MOL files such as AQUACOBIIIALAMIN (again, attached)

To get this error message I'm running this command:

cxcalc -N hi majorms -H 7 AQUACOBIIIALAMIN.mol

Using MarvinBeans 5.11.1.

What could be the problem?

ChemAxon afdac7b783

30-01-2013 09:23:19


Thank you for your feedback.

The problem is that your molecules contain "ANY" bonds.
Calculations are not supported for molecules that contain "ANY" bonds; however, the error message is not correct  in this case in cxcalc. We will update the error message.

Best regards,