Re: [Rdkit-discuss] Question about CreateDifferenceFingerprintForReaction

Dear Nadine, Thank you for your reply with the code examples. I understood the reason of low similarity in my code. Your mail is very informative for me. Best regards, Takayuki 2016年7月27日(水) 3:34 Nadine Schneider : > Hi Takayuki > > The reason why this happens

Re: [Rdkit-discuss] Question about CreateDifferenceFingerprintForReaction

Hi Takayuki The reason why this happens is that the CreateDifferenceFingerprintForReaction function takes the whole structure of the molecules of a reactions into account. This means it generates AtomPair FPs with a path length up to 30 bonds for the reactants and products and then builds the

[Rdkit-discuss] Question about CreateDifferenceFingerprintForReaction

Dear rdkitters, I want to analyse and build prediction model about reaction or matched molecular pair ( molecular transformations ). I found new function named CreateDifferenceFingerprintForReaction. So, I tried to use the function to do it. But I confused following result. I defined three