Metadata-Version: 2.1
Name: pdb-numpy
Version: 0.0.2
Summary: Pdb_Numpy is a python library allowing simple operations on pdb coor files.
Home-page: https://github.com/samuelmurail/pdb_numpy
Author: Samuel Murail
Author-email: samuel.murail@u-paris.fr
License: GNUv2.0
Keywords: pdb_numpy,Python,PDB,Numpy,Coor,Model
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Programming Language :: Python :: Implementation :: PyPy
Classifier: Programming Language :: Python
Classifier: Topic :: Software Development
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy >=1.2
Requires-Dist: scipy >=1.5


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About PDB-numpy
===============

``pdb_numpy`` is a python library designed to facilitate working with PDB files
in the context of structural bioinformatics. The library builds upon the
powerful ``numpy`` library to provide efficient and easy-to-use tools for
reading, manipulating, and analyzing PDB files.

The library includes a number of functions for working with PDB files,
including functions for parsing PDB files and extracting relevant information,
such as atomic coordinates, residue identities, and structural information.
Additionally, ``pdb_numpy`` provides a range of functions for performing common
manipulations on PDB structures, such as aligning structures, superimposing
structures, and calculating RMSD values.


* Source code repository:
   https://github.com/samuelmurail/pdb_numpy


Main features:
--------------

- Reading and writing PDB/MMCIF files
- Selecting atoms
- Superimposing structures using sequences alignment
- RMSD calculation
- DockQ calculation
- Secondary Structure calculation (pseudo DSSP)

For more examples and documentation, see the ``pdb_numpy`` documentation at
https://pdb-numpy.readthedocs.io/en/latest/readme.html.

Installation
------------

``pdb_numpy`` is available on PyPI and can be installed using ``pip``:

.. code-block:: bash

    pip install pdb_numpy

Alternatively, you can install ``pdb_numpy`` from source:

.. code-block:: bash

    git clone https://github.com/samuelmurail/pdb_numpy
    cd pdb_numpy
    python setup.py install

Dependencies
------------

``pdb_numpy`` requires the following dependencies:

- ``numpy``
- ``scipy``


Contributing
------------

``pdb_numpy`` is an open-source project and contributions are welcome. If
you find a bug or have a feature request, please open an issue on the GitHub
repository at https://github.com/samuelmurail/pdb_numpy. If you would like
to contribute code, please fork the repository and submit a pull request.

Author
--------------

* `Samuel Murail <https://samuelmurail.github.io/PersonalPage/>`_, Associate Professor - `Université Paris Cité <https://u-paris.fr>`_, `CMPLI <http://bfa.univ-paris-diderot.fr/equipe-8/>`_.

See also the list of `contributors <https://github.com/samuelmurail/pdb_numpy/contributors>`_ who participated in this project.

License
--------------

This project is licensed under the GNU General Public License v2.0 - see the ``LICENSE`` file for details.
