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: ------------ 1-Naphthol MOE2005 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0090 0.0000 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 ------------ Yes, the took the smart choice of orienting planar molecules in the XZ plane (not XY). Go MOE! (Remember our discussion the other day :) I'm beefing up the atom typing stuff in the CDK, and will report results (and hopefully Sybyl atom types too) asap. I don't expect anything wrong, but one never knows about a typo somewhere in the input. 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
