From: "Miguel" <[EMAIL PROTECTED]> >> 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'
Ok > 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. Thanks Miguel, I will take a look at SMILES patterns and CDK Nicolas ------------------------------------------------------- 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_id=6595&alloc_id=14396&op=click _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
