[Rdkit-discuss] Personalized Basefeatures.fdef file

[markus k. <m.k...@tu...>]

Dear RDKitters,
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.
Cheers,
Markus