How to create bit/count BP and BT fingerprints? #7267
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j-adamczyk
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RDKit implements BP and BT fingerprints: https://www.rdkit.org/docs/source/rdkit.Chem.AtomPairs.Sheridan.html. They are returned as sparse index dictionaries, e.g.:
This is similar to raw AtomPair or TopologicalTorsion. I need this as binary or count vectors of constant size. How can I do that?
FoldFingerprint
only allows bit (binary) results. AP and TT support count versions, but through generations, and BP and BT don't have generators.This problem basically reduces to how to fold an instance of
IntSparseIntVect
to constant-size fingerprint.Beta Was this translation helpful? Give feedback.
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