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"""
Probst, Daniel, and Jean-Louis Reymond. "A probabilistic molecular fingerprint for big data settings." Journal of cheminformatics 10.1 (2018): 66.'
orignal code: https://github.com/reymond-group/mhfp
"""
from mhfp.encoder import MHFPEncoder
def GetMHFP6(mol, nBits=2048, radius=3):
"""
MHFP6: radius=3
"""
encoder = MHFPEncoder(n_permutations=nBits)
hash_values = encoder.encode_mol(mol, radius=radius, rings=True, kekulize=True, min_radius=1)
arr = encoder.fold(hash_values, nBits)
return arr.astype(bool)
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