pdb-numpy 0.0.11

Description:

pdbnumpy 0.0.11

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:
pip install pdb_numpy
Alternatively, you can install pdb_numpy from source:
git clone https://github.com/samuelmurail/pdb_numpy
cd pdb_numpy
python setup.py install


Dependencies
pdb_numpy requires the following dependencies:

numpy
cython



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.
To build locally the extension module, you can run the following command:
`bash python setup.py build_ext --inplace `


Author

Samuel Murail, Associate Professor - Université Paris Cité, CMPLI.

See also the list of 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.