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)
Additional module dependencies.
| Module | Dependency |
|---|---|
| fgutils.torch | torch>=2.5 |
You can install FGUtils using pip.
pip install fgutils
For a comprehensive description of FGUtils features read through the documentation. However, querying the functional groups for a molecule like acetylsalicylic acid is as simple as running the following:
>>> from fgutils import FGQuery
>>>
>>> smiles = "O=C(C)Oc1ccccc1C(=O)O" # acetylsalicylic acid
>>> query = FGQuery()
>>> 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.
This project has received funding from the European Unions Horizon Europe Doctoral Network programme under the Marie-Skłodowska-Curie grant agreement No 101072930 (TACsy -- Training Alliance for Computational)