On Thu, Jul 31, 2008 at 4:19 PM, Egon Willighagen <[EMAIL PROTECTED]> wrote: > On Thu, Jul 31, 2008 at 4:10 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote: >> First need the appropriate structrues > > See: > > http://www-jmg.ch.cam.ac.uk/data/solubility/ > > BTW, the file has 3D coordinates, and look at the first entry, the > planar napthol:
And the SD files also include the InChI's of the structures. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
