Dear Takayuki,
Thank you for your reply. What I want to do is to count substructures based
on fragments in MACCS key, not to count the number of types of fragments
that appear in a molecule. My temporary measure is to simply count the
substructures using `mol.GetSubstructMatches`. A sample code
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 =
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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