Hi Greg, One more question about salts stripping - is there way to suppress charges? Let's say you will remove [Na+] but the negative charge will be on anion. How we can remove it? The same if you say removing [Cl-] and there will be for example (R)3-NH+ we need to remove H+ from it. Any thought about this?
Regards, Evgueni 2009/7/20 Greg Landrum <[email protected]> > Hi Evgueni > > On Mon, Jul 20, 2009 at 7:05 PM, Evgueni Kolossov<[email protected]> > 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) [email protected] Tel. +44(0)1628 627168 Mob. +44(0)7812070446
