Hi Greg, Hi All,
Concerning the Morgan fingerprints in RDkit, I have several questions:
- I am using
fp = AllChem.GetMorganFingerprintAsBitVect(mol,2,512,bitInfo=info)
to caculate the fingerprints. I need them for machine learning. Therefore,
I would like to confirm what follows; each bit corresponds to a particular
chemical substructure, which can be mapped back to a sketch -plot- of the
substructure within the molecule.
If I calculate the fingerprint for a dataset, will each bit correspond to
the same chemical substructure for all the compounds? And, does each bit
correspond to a unique chemical substructure? I mean that there are not
clashes.
In that case, which is the procedure to select which features will finally
appear in the fixed-length fingerprint? Is there a numerical or chemical
criterion?
Thanks a lot in advance,
Best,
Isidro
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