Greg, One more question - is there function to get how many structures is in mol?
Regards, Evgueni 2009/7/20 Evgueni Kolossov <ekolos...@gmail.com> > 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 > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
