Question about the function MOLKONVERT

User 247c00dc1d

16-11-2011 13:22:48



Question about the function

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


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

Best regards

ChemAxon fa971619eb

17-11-2011 14:47:50

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: