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
> Hi Evgueni
>
> On Mon, Jul 20, 2009 at 7:05 PM, Evgueni Kolossov
> 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
>
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Dr. Evgueni Kolossov (PhD)
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