[Rdkit-discuss] about MACCSkeys
Open-Source Cheminformatics and Machine Learning
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From: Taka S. <ser...@gm...> - 2015-08-01 01:55:12
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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 |