Metadata-Version: 2.4
Name: pepNmemb
Version: 0.0.2
Summary: A python package to analyse molecular dynamics simulations of peptides in/with membranes.
Author-email: Miruna S <mirunaserian@gmail.com>
License: BSD-3
Project-URL: repository, https://github.com/miruuna/pepNmemb
Project-URL: documentation, https://github.com/miruuna/pepNmemb
Project-URL: changelog, https://github.com/miruuna/pepNmemb/blob/main/CHANGELOG.md
Keywords: pepNmemb,peptides,membranes,molecular dynamicss
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Requires-Python: >=3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scikit-spatial
Requires-Dist: biopython
Requires-Dist: matplotlib
Requires-Dist: MDAnalysis
Requires-Dist: networkx
Requires-Dist: pandas
Requires-Dist: scikit-learn
Requires-Dist: scipy
Requires-Dist: tqdm
Requires-Dist: seaborn
Provides-Extra: dev
Requires-Dist: pytest>=7.4.0; extra == "dev"
Requires-Dist: pytest-cov>=3.0.0; extra == "dev"
Requires-Dist: ruff>=0.0.285; extra == "dev"
Provides-Extra: docs
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx_rtd_theme; extra == "docs"
Dynamic: license-file

==========
pepNmemb
==========

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|mdanalysis|
|pypi|

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.. start-description

**pepNmemb** A python-based toolkit to analyse peptide-membrane simulations


Overview
========

**pepNmemb** is a set of tools for analysisng the interactions of peptides with bacterial membranes from molecular dynamics simulations. It is build on top of MDanalysis. The current implementation can be used for analysing all-atom simulations only. 

Installation
============
The easiest way to install **pepNmemb** is using *pip*

    pip install pepNmemb


Basic Usage
===========

Current functionalities include:

* peptide insertion analysis
* hydrogen bonds with the membrane and other peptides
* inter-peptide interactions
* peptide tilt angle


