prepend smiles to output

User 8688ffe688

07-07-2005 22:28:03

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.



ChemAxon efa1591b5a

11-07-2005 14:45:35

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.