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Fingerprints #19

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Muhammad-Asad-Arshed opened this issue Jan 23, 2023 · 0 comments
Open

Fingerprints #19

Muhammad-Asad-Arshed opened this issue Jan 23, 2023 · 0 comments

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@Muhammad-Asad-Arshed
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Muhammad-Asad-Arshed commented Jan 23, 2023 •
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Can you please share the script of drug smiles conversion to fingerprint? I want values as you have in the event database 0|12|23|.........

from rdkit import Chem
from rdkit.Chem import AllChem
mol = Chem.MolFromSmiles('CC(C)C1=C(C(=C(N1CCC@HO)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4')
fp = AllChem.GetMorganFingerprintAsBitVect(mol, 2, nBits=881)
print(fp.ToBitString())
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