Hi Greg,
Thanks very much, I suspected as much!
Susan
On Thu, Jan 12, 2023 at 5:45 AM Greg Landrum <greg.land...@gmail.com> wrote:
> 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
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>
>
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