Dear all,
Having a molecule (let's say ethylpyridine CCc1cccnc1) and its scaffold
(pyridine c1ccncc1), I would like to create a generic scaffold (smarts) for
substructure searches: considered atoms become "any" atom (*), and bonds
becomes "any" bond (~).
I.e., the smarts should be CC*~1~*~*~*~*~*~1 (parts not belonging to the
scaffold don't change).
Is there a way in Pybel to mutate atom / bond into "*~" apart from string
replacement in the smiles? I anticipate problems with brackets doing so.
Any other idea welcome :)
Many thanks,
Pascal
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