fgutils 0.2.32

Library to get functional groups from molecular graphs.

FGUtils is a collection of utility functions for querying functional groups in molecules from their molecular graph representation.

Dependencies

• 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

Installation

You can install FGUtils using pip.

pip install fgutils

Getting Started

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.

Acknowledgment

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)