Hi RDKitters,
Is there a way to use the Morgan (connectivity) atom invariants in the atom
pairs fingerprint?
I tried naively the following:
inv = AllChem.GetConnectivityInvariants(m)
AllChem.GetHashedAtomPairFingerprintAsBitVect(m, atomInvariants=inv)
but it gives me the error “ValueError: list element larger than allowed value"
Any ideas would be greatly appreciated.
Best,
Sereina
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