Hi Yankang Jing,
From my chemical background I would recommend to not turn off the
aromatization cause tautomers are formed thanks to this equilibrium in such
system of multiple rings.
BR
guillaume
De : Yankang Jing <yj...@reactivebio.com>
Date : mercredi, 15 juin 2022 à 01:05
À : rdkit-discuss@lists.sourceforge.net <rdkit-discuss@lists.sourceforge.net>
Objet : [*External*] [Rdkit-discuss] Question on tautomer standardization on
RDKit
Dear all,
I have a question on tautomer standardization using RDKit.
Is that a way to turn off the aromatization of ring system when generating the
tautomer enumerator?
For example,
[cid:image001.png@01D88085.F13F1AC0]
•
[cid:image002.png@01D88085.F13F1AC0]
[cid:image004.png@01D87FEA.1E10EC50]
•
[cid:image005.png@01D87FEA.3925E810]
Here is the code I used.
def TautomerStandardization (mol):
_params = rdMolStandardize.CleanupParameters()
_params.tautomerRemoveSp3Stereo = False
_params.tautomerRemoveBondStereo = False
_params.tautomerRemoveIsotopicHs = False
_params.maxTautomers = 1000
_params.maxTransforms = 1000
enumerator = rdMolStandardize.TautomerEnumerator(_params)
mol = enumerator.Canonicalize(mol)
return mol
Yankang
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