When I am exporting data from InstantJChem to the various CTab/MDL formats (SDF in particular), I have found that the molecule name (the first line in the header block, according to the old JCICS paper describing the format) is always left blank. The program that is to read this data expects to find a unique identifier in this location. Is there an easy way to force InstantJChem to use the contents of a particular column to set the molecule name?
No, there is no way to set that value within Instant JChem - only the data fields that come after the molfile block are supported.
I can't think of any obvious way to do this short of writing a simple program/script to to do this, or to find another tool that can add the value to the exported file.
Thanks. I figured that this was the case and ginned up a quick python script to fix it last night, but I wanted to be sure that I wasn't missing something obvious.