Dear fellow RDKitters,
has someone by any chance tried to implement in RDKit the scaffold
distance algorithm by Jürgen Bajorath et al. (and would be willing to
share some code)?
Li, R.; Stumpfe, D.; Vogt, M.; Geppert, H.; Bajorath, J.
Development of a Method to Consistently Quantify the Structu
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 create_transformation_FP(rxn,
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