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

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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Bibliographic Details
Main Author: Gonzalo Colmenarejo (650249) (author)
Published: 2025
Subjects:
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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