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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