Thanks Greg, This is the best (on my opinion) way to do salt stripping - to have a library of salts...
Another question - is there function to map fragment to structure (to get how many times this fragment appeared in structure)? Regards, Evgueni 2009/7/20 Greg Landrum <greg.land...@gmail.com> > Hi Evgueni > > On Mon, Jul 20, 2009 at 7:05 PM, Evgueni Kolossov<ekolos...@gmail.com> > wrote > > > > Another related question: is there any way to strip salts or I need to > > implement it myself? > > There is a deleteSubstructs() function in ChemTransforms that does the > work, but it needs to be fed with a set of substructure definitions > for the salts. There isn't currently such a thing distributed with the > RDKit. > > -greg > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
