RDKitMinimalLib.jl
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get_fp() as bits instead of bit string
The get_rdkit_fp and get_morgan_fp functions both return a bit string instead of a BitVector which I would expect from a fingerprint of that kind.
which can be easily solved with the following:
fingerprint = parse.(Bool, collect(get_morgan_fp(mol)))
fingerprints = [parse.(Bool, x) for x in collect.(get_morgan_fp.(mols))]
Nevertheless I think it would be better to directly return a BitVector from the get_fp()
functions for use in subsequent machine learning methods.
Edit:
There is also get_rdkit_fp_as_bytes()
which does in fact not return a vector of bytes but a vector of UInt8's.
But this is a bit simpler to fix: reinterpret(Bool, get_rdkit_fp_as_bytes(mol))