Hi,
I'm trying to replicate the Schneider categorisations with a local set of
reactions that I have stored in SMILES. I currently have the categorisation
filters as Reaction SMARTS, and I was hoping to do a standard substructure
comparison between the SMARTS and the SMILES, but can't seem to do that.
I'm using the Java wrapped version, and I can see how to import a
ChemicalReaction as SMILES or SMARTS, I can't see how to compose such a
query. Can anyone offer me any help or pointers?
Thanks in advance,
James
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