Dear Shojiro,
To count the number of on bits, you can use GetNumOnBits.
http://www.rdkit.org/Python_Docs/rdkit.DataStructs.cDataStructs.ExplicitBitVect-class.html#GetNumOnBits
from rdkit import Chem
from rdkit.Chem import AllChem
mol = Chem.MolFromSmiles('O1ccnccc1')
maccsfp = AllChem.GetMACCSKeysFingerprint(mol)
print(macsfp.GetNumOnBits())
# output is 16
Kind regards,
Takayuki
2018年8月4日(土) 17:14 Shojiro Shibayama <[email protected]>:
> Hi, community members,
>
> I'm looking for a way to count all fragments that I give for some
> quantitative analysis. I want the count data based on e.g. MACCS key's
> fragments instead of MACCS key 0/1 descriptor itself. Could anyone please
> help me with this? Thanks in advance.
>
> Sincerely,
> Shojiro
>
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