Thanks Greg.
I am trying to pre-calculate reaction fingerprints of all my database
reactions and store it in database, so that for any new reaction I can run
Tanimoto similarity or similar calculation and pick similar reactions. So I
decided to convert it to a BitString of fixed length, but I get
Hi Ambrish,
Assuming that I understand correctly what you want to do, here's an example
using built-in RDKit functionality that generates a reaction fingerprint
(using default parameters, you can change these) and then converts it into
a bit vector using a simple: "if the bit is set in the
Hi RDKitters,
I am trying to calculate reaction fingerprints and store it in database.
The transformation fingerprint created using the routine below is a
IntSparseIntVect and I would like to convert it to a BitString of a
particular length. How do we do that .
def
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