Re: [Rdkit-discuss] specifying deprotection

[Greg L. <gre...@gm...>]

Hi Charmaine,

Sorry for the slow reply.

On Wed, Feb 16, 2022 at 4:04 PM Charmaine Siu Man Chu <
cha...@li...> wrote:

>
>
> I’m currently looking at the deprotection function within
> Chem.rdDeprotect. Is it possible to specify a specific deprotection from
> the in-built deprotection list and if so how can I go about doing that?
>

It is possible. The Deprotect function takes an optional second argument
with a list of deprotections to use.

Here's a simple example which collects the set of deprotections which apply
to amines and then applies them to a molecule:

only_amines = [x for x in rdDeprotect.GetDeprotections() if
x.deprotection_class=='amine']
deprotected_mol = rdDeprotect.Deprotect(mol,only_amines)


And here's the result of that:
[image: image.png]


Best regards,
-greg