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Source code of EFGs, a complete an accurate implementation of Ertl's functional group (FG) detection algorithm.
For a RDKit molecule, it provides four outputs:
a) a PNG binary string with an image of the molecule with color-highlighted
functional groups;
b) a list of sets of atom indices (idx), each set corresponding to a
functional group;
c) a list of pseudo-SMILES canonicalized strings for the full functional
groups;
d) a list of RDKit labeled mol objects, one for each full functional group
efgs.py: code of get_dec_fgs function and additional auxiliary functions
try_efgs.py: example code to execute get_dec_fgs in Python with a Pandas dataframe
ch33query.sql: sql query used to extract ChEMBL33 bioactive compounds
ChemRxiv preprint for full details on the implementation:
EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
https://chemrxiv.org/engage/chemrxiv/article-details/67543afe7be152b1d03a820c
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