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 Kolossovekolos...@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
