fgutils 0.0.17

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)

Installation

You can install FGUtils using pip.

pip install fgutils

Getting Started

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.