How to add a custom field value in jcman, when importing sdf

Hi,

I am using jcman command line tool to load structures into JChem. I know I can add custom field values when importing smiles. But I could not find a way to indicate custom field values when import molecules from an sdf file.

I tried to set my custom field as a calculated value using field('property') and add my custom field value as a property in the sdf file. That did not work.

Is there a way to do that?

TIA

julio

Hi,

An example how to connect SDF fields to DB fields during import:

jcman a mytable mystructures.sdf --connect "MOLNAME=NAME;PH=PH_VAL"

Have you tried something similar ?

If field name is identical to SDF field name it can be omitted, also from the help text:

 

   --connect <connections> non-default SDFile and table field connections
                           (identical field names paired otherwise)

Have you tried something similar ?

It is not clear how did you add the data field to the SDF.

Please make sure it was done in a syntactically correct way (e.g. by opening the SDF in Marvin View (mview), the data fields should be visible)

Szilard