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goraj/GetSparseCountFingerprint.py

Created November 5, 2019 15:15
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GetSparseCountFingerprint.py
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GetSparseCountFingerprint.py
from scipy.sparse import csr_matrix
from rdkit import Chem
from rdkit.Chem.rdFingerprintGenerator import GetRDKitFPGenerator
smiles = 'CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5'
molobj = Chem.MolFromSmiles(smiles)
for max_path in [2,3,4,5,6,7]:
rdk_gen = GetRDKitFPGenerator(maxPath=max_path)
fp = rdk_gen.GetSparseCountFingerprint(molobj)
print(fp.GetLength())
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goraj commented Nov 5, 2019

Output:

18446744073709551615
18446744073709551615
18446744073709551615
18446744073709551615
18446744073709551615
18446744073709551615

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