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Project description
Molecules and CGR’s fingerprints
Library provides transformers of molecules and CGR’s into features.
Pure python code
Sklearn like API. Pipelines supported.
Linear fingerprints
Morgan fingerprints
Linear features lists
Morgan features lists
Install
pip install StructureFingerprint
Example
import numpy as np from CGRtools import smiles from StructureFingerprint import LinearFingerprint, MorganFingerprint
lfp = LinearFingerprint() # Sklearn-like transformer mol = smiles(‘CN(C)C=O’)
print(lfp.transform([mol])) # array. Can be used in sklearn estimators print(lfp.transform_bitset([mol])) # active bits indexes
print(set(np.where(lfp.transform([mol])==1)[1]) == set(lfp.transform_bitset([mol])[0]))
print(lfp.transform_hashes([mol])) # hashes of fragments
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Source Distribution
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Hashes for StructureFingerprint-2.1-py3-none-any.whl
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| MD5 | 9346fd56fc7acc84abb390815aa644d0 |
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| BLAKE2b-256 | ffc630ab85934120641ba333bf9128708101bed377b8237631160734cfd2bc31 |
