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 ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
