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EFGs: A Complete and Accurate Implementation of Ertl's Functional Group Detection Algorithm in RDKit

Gonzalo Colmenarejo1

  • 1Biostatistics and Bioinformatics Unit, IMDEA Food, E28049 Madrid, Spain.

Journal of Chemical Information and Modeling
|January 29, 2025
PubMed
Summary

This study presents a new, accurate RDKit/Python implementation of Ertl's algorithm for extracting functional groups from organic molecules. This tool aids in analyzing molecular properties and interactions in medicinal chemistry.

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