Dear Markus, On Thu, Jul 22, 2010 at 10:49 AM, markus kossner <[email protected]> wrote: > after I talked to Nik at the Sheffield Conference about the difficulty of > defining Positive/Negative ionizable features by SMARTS he asked me to to > send my approach towards the problem. Attached you will find the .fdef file > I use. Hopefully there is something in there that might help in setting up > robust feature definitions.
Thanks for sending these along; it's always interesting to see new definitions for features. Do you mind if I include this in the RDKit distribution (with credit to you, of course)? Best regards, -greg ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
