Hi, I've been working on extracting a SMARTS string from a molecule centered
on a given atom and to a given number of shells. So far, I can do it but the
possition of the substituents depend on the atoms Idx's. I would like to
canonalized the SMARTS in some way so they are the same string when the same
environment is extracted from different molecules.
Do you have any idea how to do this?
Thanks you,
Gonzalo.
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"For the determined mind, it's not a matter of 'if' it's a matter of 'when'"
T. Sanchez
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