StructureFingerprint 2.1

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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