Hi Sereina,
At the moment, for historical reasons, the atom pair and topological
torsion fingerprint is limited to invariants that are at most 9 bits long
(i.e. <512). I think it should be possible to remove the restriction, but
it requires a bit of rethinking of the way the code works.
What you
Hi Sereina
I had the same problem a while ago :). I think the reason is that the AP
fingerprint invariant only allows hashes for atoms up to an integer value
of 511 (9 bits) and the Morgan connectivity invariant returns 32 bit codes,
therefore you get this error "larger than allowed value".
What
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:
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