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)
1 maintainer
Metadata
1 maintainer
Release files for fgutils 0.2.32
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| fgutils-0.2.32.tar.gz | 3.2 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| fgutils-0.2.32-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 3.3 MB
Release files / fgutils-0.2.32.tar.gz
| Download URL | fgutils-0.2.32.tar.gz |
|---|---|
| Size | 3.2 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
096ba58fa4cec8d2eb2f13a27c50dc162903441ac30c15049cc6d747100b9419
|
|
BLAKE2b-256 checksum How to use checksums |
9127da37e5b1973a3e0cff1f3346448c8ab081f35cf589f4e788b35b90ca1ad0
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jan 26, 2026.
Transparency logRelease files / fgutils-0.2.32-py3-none-any.whl
| Download URL | fgutils-0.2.32-py3-none-any.whl |
|---|---|
| Size | 63.3 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
26d98b47b47aa6c3213b290054d02cbaf53d9ef48adcb50391692a7aa54235b9
|
|
BLAKE2b-256 checksum How to use checksums |
f54cedd42777ed4d5a16957939dde6fdf2692a02172ae5e60b9e7f2843b6de2d
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jan 26, 2026.
Transparency log
