Hi Shaozhen,
The function for creating reaction fingerprints is
rdChemReactions.CreateDifferenceFingerprintForReaction()
Here's a quick demo of using it on your reactions:
In [44]: rxn1 = rdChemReactions.ReactionFromSmarts('CCCO>>CCC=O')
In [45]: rxn2 =
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
Hi, I want to calculate Tanimoto similarity score of two reactions
('CCCOCCC=O', 'CC(O)CCC(=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
3 matches
Mail list logo
