Library to get functional groups from molecular graphs.
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Project description
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
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.
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