Problem adding inchikey column with JChem Manager

Hi,

I am trying to do something quite simple (I think) - add an InChiKey column to an existing JChem database table.  However, when I attempt to add a Chemical Terms column using the expression:

 

molString('inchikey')

 

I see the error:

 

chemaxon.nfunk.jep.ParseException

Error while evaluating expression:

molString('inchikey')

No input molecule.

 

Any help would be greatly appreciated!

(I am using JChem Manager 6.1.2; JVM 1.7.0_07; OS amd64 Windows Server 2008 R2 6.1 - and connecting to a postgreSQL 9.2 database.)

 

Kind regards

James

 

Hi James,

 

Thank you for dragging our attention to this issue. We could reproduce it, and will fix it in short term.

Although the functionality is erroneous in GUI, it could be set combining the GUI and the command line options following these steps:

- create a table (you already have it)

- import structures into the table (you already have yours populated)

- add a new column using GUI but leaving the "Chemical terms expression" filed empty

- go to command line and apply the './jcman m [tablename] --set-ctcolcfg "[CT_column_name]=molString('inchikey')" ' command.

 

Please, let us know if this workaround causes you any trouble. You may find a detailed description about JChem Manager functionality here: https://www.chemaxon.com/jchem/doc/admin/

 

Best regards,

Norbert

Hi Norbert,

I just got around to repeating this test via the GUI with the latest version of JChem - it looks like the problem still exists(?)  Anyway, thanks for the workaround - I will use this for now.

 

Kind regards

 

James

Hi James,

 

I have to confirm that the fix was not included in the newest 6.1.5 release, it will come out in a later one (not sure in which one yet).

 

Thanks for your patience.

Best regards,

Norbert