On 02/08/2012 10:17, Altyr wrote: > Hi all, > I'm a beginner with openbabel and I want to know how to have tag in a SDF > file. > I read the doc but I have not found what I was looking for. > Do I have to add it myself or there is a way to have them automatically > (especially the unique ID)?
The file produced using the command line obabel -:"CO methanol" -O out.sdf --property MyID 1234 would add have a title "methanol" and a property MyID with a value 1234. If you would like OpenBabel to provide the unique ID: obabel infile.xxx -O out.sdf --add inchi inchikey cansmi would add properties containing InChI, InChIKey and canonical SMILES. (You would need only one.) You could also do this from the GUI or from scripting or Pybel. Chris ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
