Problem displaying Salt Multiplicity outside brackets

User f3a11790a9

03-07-2013 13:52:03

Hi,


We are using the following logic to convert a v3000 molfile into a v2000 molfile.


mol = MolImporter.importMol( v3000molText )


v2000molText = MolExporter.exportToFormat(mol, "mol:V2");


This works fine, except the Salt Multiplicity is lost outside the brackets.  Specifically, in the v2000 mol file, the following entry is missing, due to which the salt multiplicity outside the bracket is missing.


M  SMT   2 2


Please can you help.  Please let me know if more information is needed. 


We could also use the below code to get the v2000 format, and this results the correct multiplicity, but some specific stereochemistry flags are missed in this case.


var client = new RegistryServiceClient())


v2000molText = client.GetMolfile(id, idType, "mol:V2");


Regards
Raju

ChemAxon d26931946c

04-07-2013 11:10:02

Hi,


Could you provide us a sample file that contains a problematic group? (Preferably one with no confidental structure in it.)


It would help us in reproducing the issue.


Thanks & Regards,


Peter

User f3a11790a9

05-07-2013 14:11:47

Hi Peter,


Thanks for your reply.  Please can you provide a mail-id where i can provide more details about the file, as i would not  like to share the file publicly.


Regards
Raju

User f3a11790a9

10-07-2013 11:21:17

Thanks for your wonderful help.  The issue is resolved now with the JChem API upgrade to v6.0.2


Regards

Raju