On Monday 28 March 2005 14:54, Nicolas Vervelle wrote:
> From: "Egon Willighagen" <[EMAIL PROTECTED]>
>
> > On Monday 28 March 2005 14:37, Nicolas Vervelle wrote:
> > > I have completed a few parts of the substructure() command.
> > > It can be used in select or restrict commands to select atoms matching
> > > a pattern.
> > > restrict not substructure("O")
> > > will hide H20 molecules.
> >
> > Intuitively this should hide proteins too! "O" is a substructure of every
> > peptide bond. Can you explain?
>
> Yes, I can
>
> In SMILES specifications, there are two ways of specifying atoms in the
> pattern :Ok, the combination of SMILES with the command name 'substructure' was confusing me... SMILES is not really meant for substructure definition... why don't you implement SMARTS then, which is the substructure equivalent... Egon -- [EMAIL PROTECTED] PhD student on Molecular Representation in Chemometrics Radboud University Nijmegen http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 ------------------------------------------------------- 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-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
