Greg Landrum wrote: > 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 > Dear Greg, of course, feel free to include the file as you like. Best wishes, Markus
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