FGUtils is a collection of utility functions for querying functional groups in molecules from their molecular graph representation.
- Python (>= 3.11)
- numpy (>= 1.26.4)
- networkx (>= 3.2.1)
- rdkit (>= 2023.09.4 optional)
You can install FGUtils using pip.
pip install fgutils
A simple example querying the functional groups for acetylsalicylic acid.
>>> from fgutils import FGQuery
>>>
>>> smiles = "O=C(C)Oc1ccccc1C(=O)O" # acetylsalicylic acid
>>> query = FGQuery(use_smiles=True) # use_smiles requires rdkit to be installed
>>> query.get(smiles)
[('ester', [0, 1, 3]), ('carboxylic_acid', [10, 11, 12])]
The output is a list of tuples containing the functional group name and the corresponding atom indices.