[Rdkit-discuss] Calculating MACCS Keys and default similarity metrics

[Shantheya B. <s.b...@tu...>]

Dear all,

as far as I' ve seen there are two possibilites to calculate MACCSKeys 
Fingerprints with RDKit.
Is there a principle difference between Maccskeys.GenMACCSKeys() and 
AllChem.GetMACCSKeysFingerprint()?
Since I calculated the fingerprints for a couple of molecules with both 
options and the outcome was the same, I assume that it doesn't matter 
which method is used?

Furthermore the default similarity metric for the Topological 
Fingerprints and MACCS Keys is set to Tanimoto while for the Morgan 
Fingerprints Dice is used.
Is there a particular reason for the preference of the different 
similarity metrics for the various Fingerprints?

Cheers,
Shanthy