Evgueni,
On Mon, Jul 20, 2009 at 9:02 PM, Evgueni Kolossov<ekolos...@gmail.com> wrote: > > This is the best (on my opinion) way to do salt stripping - to have a > library of salts... agreed. It would be a very useful addition to the open-source version of the rdkit too. > Another question - is there function to map fragment to structure (to get > how many times this fragment appeared in structure)? Yeah, the substructure matching code does this (Substruct/SubstructMatch.h) -greg
