Fingerprints

[Muhammad-Asad-Arshed]

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())