Hi Mariana,
Sorry for the slow reply.
On Tue, Jul 24, 2018 at 11:52 AM Mariana Assmann <mariana.assm...@gmx.net>
wrote:
>
> Why does StripMolWithDeleted return [LiH] as the deleted salt instead of
> [Na] in the following example? I am using version 2018.03.1
>
> smiles = 'CC(=O)O.[Na]'
> mol = Chem.MolFromSmiles(smiles)
> remover = SaltRemover()
> res, deleted = remover.StripMolWithDeleted(mol, dontRemoveEverything=True)
> print(Chem.MolToSmiles(deleted[0]))
> >>> [LiH]
>
There's no complicated or interesting answer to that one: it's a bug.
Thanks for pointing it out.
Here's the github issue: https://github.com/rdkit/rdkit/issues/1987
This should be fixable for the next patch release.
Best,
-greg
>
>
> Thank you,
> Mariana
>
>
>
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