Hi Francois,
I agree with your suggestion. I am also CCing Greg on this response.
I have tried to look around on google for viewing the source code of the
CreateDifferenceFingerprintForReaction method but the most relevant pages I
can find describing what the code does are [here](
https://www.rdk
On 20/11/2019 02:00, Benjamin Datko wrote:
Hello Francois,
I am trying to replicate some of the functionality of
CreateDifferenceFingerprintForReaction [Ref 1] for my own
understanding on how the code works. The function
CreateDifferenceFingerprintForReaction allows for three difference
fingerpr
Hello Francois,
I am trying to replicate some of the functionality of
CreateDifferenceFingerprintForReaction [Ref 1] for my own understanding on
how the code works. The function CreateDifferenceFingerprintForReaction
allows for three difference fingerprint representation of the molecules:
AtomPair
On 19/11/2019 03:34, Benjamin Datko wrote:
Hello all,
I am curious on how to fold a count vector fingerprint. I understand
when folding bit vectors the most common way is to split the vector in
half, and apply a bitwise OR operation. I think this is how the
function rdkit.DataStructs.FoldFingerp
Hello all,
I am curious on how to fold a count vector fingerprint. I understand when
folding bit vectors the most common way is to split the vector in half, and
apply a bitwise OR operation. I think this is how the function
rdkit.DataStructs.FoldFingerprint works in RDKit, correct me if I am wrong
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