From: neglur (neglur$##$lac.uic.edu)
Date: Thu Aug 26 2004 - 14:45:14 EDT
I am a computer science student at the University of Illinois. I have
recently begun exploring the SMILES and Unique SMILES methods of
canonicalization of molecular graphs.
I would greatly appreciate it if someone could answer the question
below, as it'll help me in my research - coming from a computer science
background, I am not very well versed with chemistry.
I wanted to know if there are two different chemical molecular graphs
(molecules) which map onto the same Unique SMILES or SMILES string.
I am aware that Unique SMILES helps in generating a unique SMILES for a
molecular graph unlike its predecessor SMILES which can generate
multiple correct SMILES strings for a given molecular graph.
Thanks and Regards,
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