Nico wrote: > 2. Someone has a suggestion on a format for the > description of the molecule structure ?
Rather than use the word 'molecule' I think that perhaps we should use the phrase 'substructure' I would think about this problem as a substructure search based upon a SMILES pattern as the input specification. That may not be the most powerful way to represent network subnets, but it is certainly one of the most practical for chemists. I think there is code for substructure searching in CDK that is worth taking a look at. Miguel ------------------------------------------------------- SF email is sponsored by - The IT Product Guide Read honest & candid reviews on hundreds of IT Products from real users. Discover which products truly live up to the hype. Start reading now. http://ads.osdn.com/?ad_ide95&alloc_id396&op=click _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
