Re: [Rdkit-discuss] Clearing isotope info

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

On Wed, Dec 11, 2019 at 11:55 AM Tim Dudgeon <tdu...@gm...> wrote:

> I'm wanting to write isomeric smiles that does not include isotope
> information.
> The standard Chem.MolToSmiles(m, isomericSmiles=True) includes isotope
> information which is what I'm wanting to exclude.
>
> I note that there is a Atom.SetIsotope(int) method and after a bit of
> hacking around I found that doing a Atom.SetIsotope(0) seems to do the
> trick, but does look a bit strange. Is this really a surrogate for the
> non-existent Atom.ClearIsotope() method?
>

Yep. Since an isotope of 0 is totally non-physical, that's how we indicate
that no isotope has been set.
So looping over all the atoms and calling SetIsotope(0) is exactly the
right thing.

-greg