Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)
hashing machine-learning feature-extraction morgan-fingerprints supervised-machine-learning information-entropy circular-fingerprints unsupervised-feature-selection extended-connectivity-fingerprints set-functions molecular-property-prediction supervised-feature-selection hash-based-folding sort-and-slice substructure-pooling molecular-featurisation feature-pooling set-vectorisation mutual-information-maximisation filtered-circular-fingerprints
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Updated
Feb 13, 2025 - Jupyter Notebook