Hi Susan,
The current version of the tautomer hash doesn't do keto-enol tautomerism
(your first example). It would be worthwhile for us to add this as an
option, but it's not currently available.
-greg
On Wed, Jan 11, 2023 at 3:04 PM Susan Leung <susanhle...@gmail.com> wrote:
> Hi all,
>
>
>
> I am trying out the new registration hash and have a question about the
> tautomer hash. I think these two molecules (m1 and m2) should have the same
> tautomer hash but they are different. However, molecules m3 and m4 have the
> same hash. Please can you explain?
>
>
>
> import rdkit
>
> from rdkit import Chem
>
> from rdkit.Chem import Draw
>
> from rdkit.Chem import RegistrationHash
>
> from rdkit.Chem.RegistrationHash import HashLayer
>
>
>
> print(f'>> {rdkit.__version__}')
>
>
>
> m1 = Chem.MolFromSmiles('C=C(O)C')
>
> m2 = Chem.MolFromSmiles('CC(=O)C')
>
> h1 = RegistrationHash.GetMolLayers(m1)
>
> h2 = RegistrationHash.GetMolLayers(m2)
>
> print(f'>> {h1[HashLayer.TAUTOMER_HASH]}')
>
> print(f'>> {h2[HashLayer.TAUTOMER_HASH]}')
>
>
>
> m3 = Chem.MolFromSmiles('N=C(O)C')
>
> m4 = Chem.MolFromSmiles('NC(=O)C')
>
> h3 = RegistrationHash.GetMolLayers(m3)
>
> h4 = RegistrationHash.GetMolLayers(m4)
>
> print(f'>> {h3[HashLayer.TAUTOMER_HASH]}')
>
>
>
> >> 2022.09.1
> >> [CH2][C](C)[O]_1_0
> >> C[C](C)[O]_0_0
> >> C[C]([N])[O]_2_0
> >> C[C]([N])[O]_2_0
>
>
> Thanks!
>
>
> Susan
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