On Tuesday 30 August 2005 18:59, Rajarshi Guha wrote: > On Tue, 2005-08-30 at 12:06 +0200, Egon Willighagen wrote: > > On Tuesday 30 August 2005 11:48 am, Rajarshi Guha wrote: > > > If the former then along with the text, if structures could be > > > converted to SMILES that would be useful. Similarly, reactions could be > > > converted to a similar format. > > > > I don't think indexing SMILES makes much sense, as you don't know which > > canonicalisation is used, and Kat does not have any structure draw > > facility anyway... Or am I missing your point? > > I was actually considering extracting drawings and converting them to > SMILES - though I think this would be a very tough thing to do!
Interesting, and though indeed, but outside the scope I had in mind :) 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.Net email is Sponsored by the Better Software Conference & EXPO September 19-22, 2005 * San Francisco, CA * Development Lifecycle Practices Agile & Plan-Driven Development * Managing Projects & Teams * Testing & QA Security * Process Improvement & Measurement * http://www.sqe.com/bsce5sf _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
