Metadata-Version: 2.1
Name: npfc
Version: 0.7.15
Summary: A tool for describing Natural Product- (NP) fragments combinations and identifying pseudo-NPs.
Home-page: https://github.com/jose-manuel/npfc
Author: Jose-Manuel Gally
Author-email: josemanuel.gally@mpi-dortmund.mpg.de
License: UNKNOWN
Keywords: chemical biology,pseudo-natural products,computational chemistry,natural products,fragments
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: adjustText (>=0.7.3)
Requires-Dist: networkx (>=2.6)
Requires-Dist: ipython (>=7.25)
Requires-Dist: more-itertools (>=8.8)
Requires-Dist: pandas (>=1.1.4)
Requires-Dist: pillow (>=8.3.1)
Requires-Dist: psycopg2-binary (>=2.9)
Requires-Dist: rdkit-pypi (>=2021.03)
Requires-Dist: snakemake (>=5.0)
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Requires-Dist: pytest (>=6.2)
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npfc: Natural Product Fragment Combinations
===========================================

**npfc** is a chemoinformatics tool for classifying Natural Product (NP) fragment
combinations into predefined categories and therefore identifying pseudo-NPs.

Pseudo-NPs are novel NP-inspired compound classes that combine the biological
relevance of NPs with the efficient exploration of chemical space by
fragment-based drug design.

The npfc tool is written in Python and based on several key packages:

- `RDKit`_ for handling chemistry
- `pandas`_ for managing data into DataFrames
- `NetworkX`_ for modelling graphs
- `Snakemake`_ for encapsuling scripts into reproducible workflows

Installation
============

The npfc tool can be installed using PyPi. In your Python environment, run:

>>> pip install npfc
>>> conda install pytables

Documentation
=============

The full documentation is available at: https://github.com/jose-manuel/npfc.
It describes the API, as well as the different workflows implemented.

Contribution
============

Feedback from the community is warmly welcomed. It can be in the form of bug
reports and feature requests submitted via github or code contribution via
forking this repo and submitting pull requests.

License
=======

npfc is licensed under the `MIT license`_.

.. _`RDKit`: http://www.rdkit.org
.. _`pandas`: https://pandas.pydata.org/
.. _`NetworkX`: https://networkx.org/
.. _`Snakemake`: https://snakemake.readthedocs.io/en/stable/
.. _`MIT license`: https://github.com/jose-manuel/npfc/blob/master/LICENSE


