prepend smiles to output

Is there anyway to prepend the smiles string to the output of fingerprints to generfp tool? If not could you add that as an option in future releases.





thanks,


Matthew

Hi Matthew,





sorry, butn o direct support for such output format.


Two workarounds come into my mind.





1. This works on linux/unix only: try the paste command it can merge two (or more) files line-by-line.


2. Generate and SDfile output by generatemd c infile.smiles -k CF -o outfile.sdf -S and then ocnvert it to smiles keeping the <CF> tag from the SDF:





molconvert smiles outfile.sdf -T CF > outfile.smiles





Hope this helps.


Regards


Miklos