/tools/ECFP-Sort-and-Slice

ECFP-Sort-and-Slice

MarkusFerdinandDablander/ECFP-Sort-and-Slice

10 stars6 forksJupyter NotebookWebsiteAdded February 4, 2026
summary

ECFP-Sort-and-Slice provides a method for transforming RDKit molecular objects into vectorial extended-connectivity fingerprints using a novel Sort & Slice approach. It includes datasets for various molecular property prediction tasks and facilitates feature extraction for machine learning applications in molecular chemistry.

description

Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)

topics

machine-learningcircular-fingerprintsextended-connectivity-fingerprintsmolecular-property-predictionmorgan-fingerprintssupervised-machine-learninghashinghash-based-foldingfeature-extractionsort-and-slicesubstructure-poolingmolecular-featurisationset-functionsfeature-poolinginformation-entropysupervised-feature-selectionunsupervised-feature-selectionmutual-information-maximisationset-vectorisationfiltered-circular-fingerprints

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