Question about the function MOLKONVERT

 

Hi,

Question about the function
MOLKONVERT:

I have a table containing the columns: smile and IdNumber. That table should be converted to sdf-file containing next fields: structure, IdNumber and Name (it must be generated).

Сan it be combined into a single script for command-line or should I use only separate functions:

1) molconvert sdf "smi2sdf.smi {fid, fid_root}"-o smi2sdf.sdf

and

2) molconvert sdf "name.smi {f1}"-o name.sdf 

Best regards

Molconvert is a command line tool, and is for reading a file (e.g. SD file) and converting to different formats etc.

You mention that you have your data in a table. As you posted to the Instant JChem forum I assume this is in Instant JChem? If so then you could export the structures in the table as  SD file and then run molconvert on it, or it might be easier to add a chemical terms field for the chemical name, in which case the data would be accessible inside Instant JChem, and you could still export to SD file (inlcuidng the name) should you want,

See here for how to add a chemical terms field:
http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/editing_database/fields_chem_terms.html

Tim