Dear All,
I want to do some substructure match using MCS.
It seems that Sanitize is needed for MCS.
I met with the over valance error when using sanitize for some molecules.
Like the following one :
--------------------------------
sa = Chem.MolFromSmiles('c1cocn1')
sa =Chem.MolFromSmarts(Chem.MolToSmarts(sa))
Chem.SanitizeMol(sa)
----------------------------------
The error info says that Explicit valence for O is greater than permitted.
Since I need to use smarts derived from MCS analysis, I can't use
Chem.MolFromSmiles(mol,kekuleSmiles=True).
Is there any easy way to avoid such error?
Many thanks for your help.
Best,
Changge
Changge Ji
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