Dear all,
I have a question about MACCSkeys.
I checked number of keys using MACCSkeys.smartsPatts, the result was 166.
But when I calculated MACCSkeys-fingerprint, the length of fingerprint was
167bit.
Why the bit length is not 166 bit ?
In [1]: from rdkit import Chem
In [2]: from rdkit.Chem import MACCSkeys
In [3]: mol = Chem.MolFromSmiles("c1ccccc1C")
In [4]: len( MACCSkeys.smartsPatts )
Out[4]: 166 #166 smarts keys in RDKit
In [5]: maccsfp = MACCSkeys.FingerprintMol(mol)
In [10]: maccsfp.GetNumBits()
Out[10]: 167 # ???why 167 bit? not 166 bit ?
Any advice or information anyone could provide would be greatly appreciated.
Best regards,
Takayuki
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