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

Functional groups are widely used in organic chemistry, because they provide a rationale to analyze physicochemical and reactivity properties. In medicinal chemistry, they are the basis for analyzing ligand–biomacromolecule interactions. Ertl’s algorithm is an approach to extract functional groups i...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Gonzalo Colmenarejo (650249) (author)
منشور في:	2025
الموضوعات:	Biophysics Biochemistry Molecular Biology Physiology Pharmacology Biotechnology Cancer Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified smiles canonicalized strings png binary string https :// github highlighted functional groups full functional groups extract functional groups arbitrary organic molecules full functional group rdkit functional groups rdkit contrib directory functional groups functional group organic chemistry new rdkit widely used set corresponding reactivity properties python implementation predefined libraries medicinal chemistry idx ), freely available ertl ’ atom indices analyze physicochemical
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit

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