Metadata-Version: 2.1
Name: fame3r
Version: 2.0.0
Summary: FAME3R: a re-implementation of the FAME3 model
Author-email: Roxane Jacob <roxane.axel.jacob@univie.ac.at>, Leo Gaskin <leo.gaskin@univie.ac.at>
License: MIT
License-File: LICENSE
Requires-Python: >=3.11
Requires-Dist: cdpkit==1.2.3
Requires-Dist: joblib==1.4.2
Requires-Dist: numpy>=2.3.2
Requires-Dist: scikit-learn>=1.5.1
Provides-Extra: cli
Requires-Dist: typer>=0.16.0; extra == 'cli'
Provides-Extra: nerdd
Requires-Dist: nerdd-link>=0.5.0; extra == 'nerdd'
Requires-Dist: nerdd-module>=0.3.42; extra == 'nerdd'
Description-Content-Type: text/x-rst

FAME3R
------

.. list-table::
    :widths: 30 70

    * - **Documentation**
      - |docs|
    * - **Code Quality**
      - |build| |check| |test|
    * - **Sources**
      - |pypi-version| |conda-version|
    * - **License**
      - |license|

Description
***********

FAME3R is a random forest model predicting the phase 1 and phase 2 sites of metabolism (*SOMs*) in small organic molecules. SOMs are atoms where a metabolic reaction gets initiated and, thus, are a good starting point for determining the metabolic fate of xenobiotic compounds.

Documentation
*************

The documentation, including installation instructions, tutorials for using the software, and full Python API documentation can be found online on `GitHub Pages <https://molinfo-vienna.github.io/FAME3R/main/html/>`_.

Citation
********

Please refer to the `Citation <https://molinfo-vienna.github.io/FAME3R/main/html/source/citation.html>`_ section in our documentation.

License
*******

Unless otherwise noted, all files in this directory and all subdirectories are distributed under the MIT License.

.. |pypi-version| image:: https://img.shields.io/pypi/v/fame3r.svg
   :target: https://pypi.python.org/pypi/fame3r
   :alt: PyPi Version

.. |conda-version| image:: https://img.shields.io/conda/vn/conda-forge/fame3r.svg
    :target: https://anaconda.org/conda-forge/fame3r
    :alt: conda-forge version

.. |build| image:: https://img.shields.io/github/actions/workflow/status/molinfo-vienna/FAME3R/build.yml?label=build
    :target: https://github.com/molinfo-vienna/FAME3R/actions/workflows/build.yml
    :alt: Build status

.. |check| image:: https://img.shields.io/github/actions/workflow/status/molinfo-vienna/FAME3R/check.yml?label=check
    :target: https://github.com/molinfo-vienna/FAME3R/actions/workflows/check.yml
    :alt: Code quality checks status

.. |test| image:: https://img.shields.io/github/actions/workflow/status/molinfo-vienna/FAME3R/test.yml?label=test
    :target: https://github.com/molinfo-vienna/FAME3R/actions/workflows/test.yml
    :alt: Tests status

.. |docs| image:: https://img.shields.io/github/actions/workflow/status/molinfo-vienna/FAME3R/docs.yml?label=main&color=turquoise
    :target: https://molinfo-vienna.github.io/FAME3R/main/html/
    :alt: Documentation status

.. |license| image:: https://img.shields.io/github/license/molinfo-vienna/FAME3R
    :target: https://github.com/molinfo-vienna/FAME3R/blob/main/LICENSE
    :alt: License
