On 10/06/2020 13:11, 丁邵珍 wrote:
Hi, I want to calculate Tanimoto similarity score of two reactions
('CCCO>>CCC=O', 'CC(O)C>>CC(=O)C'), I found all methods of Tanimoto
similarity score calculation are for compounds. Could you please tell
me how to calculate the Tanimoto similarity score of reactions? I am
looking forward to your reply.
I don't know how to do it in rdkit, but if you need some inspiration,
here is how chemaxon does it:
https://docs.chemaxon.com/display/docs/Reaction_fingerprint_RF.html
Yours,
shaozhen
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