Thanks Greg, Let's go this way...
Regards, Evgueni 2009/7/20 Greg Landrum <greg.land...@gmail.com> > 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 > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
