Hi Greg,
Actually, sorry I forgot I had another question.
How about cis/trans immines? I would expect them to have different tautomer
hashes but they don't e.g.
m1 = Chem.MolFromSmiles('C\\N=C\\C')
m2 = Chem.MolFromSmiles('C/N=C\\C')
h1 = RegistrationHash.GetMolLayers(m1)
h2 = RegistrationHash.GetMolLayers(m2)
print(f'>> {h1[HashLayer.TAUTOMER_HASH]}')
print(f'>> {h2[HashLayer.TAUTOMER_HASH]}')
>> C[CH][N]C_0_0
>> C[CH][N]C_0_0
Thanks!
Susan
On Thu, Jan 12, 2023 at 9:22 AM Susan Leung <susanhle...@gmail.com> wrote:
> 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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