Repository for the work Functional group and diversity analysis of BIOFACQUIM: A Mexican natural product database.
Frgament based implementation of
An algorithm to identify functional groups in organic molecules
Peter Ertl
https://jcheminf.springeropen.com/articles/10.1186/s13321-017-0225-z
Based on the work described in
https://github.com/rdkit/rdkit/tree/master/Contrib/IFG
By:
Richard Hall,
Guillaume Godin
Usage:
Python
# Returns a list of the identified functional groups in a molecule as fragments with environment carbons replaced by dummy atoms (* for aliphatic and *1 for aromatic)
fgs = identify_funtional_groups(smiles)
print(fgs)
Example:
fgs = identify_funtional_groups('Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1')
print(fgs)
['[*][Cl]', '[*][O][*]', '[*][N]=[C]([*])[N]([*])[*]', '[*][N]([*])[H]']