Dear users,
I am trying to math a triazole scaffold using SMARTS notation. My code
is shown below:
query = 'N1N=NC=C1'
template = '[NX3H1]1[N]=[N][C]=[C]1'
mol = Chem.MolFromSmiles(query)
mol.HasSubstructMatch(Chem.MolFromSmarts(template))
This results in 'False'. By depicting the structures I can see that the
SMARTS pattern is not including the explicit hydrogen in the structure.
However as long as I understand I am indicating the nitrogen atom to
contain the explicit hydrogen ('[NX3H1]'). However the structure is show
as aromatic.
Can anyone suggest what is wrong with my code? the SMARTS pattern or
some keyword to make hydrogens explicit?
thanks in advance for the support,
regards
Alfredo
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