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README.md

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Badges which can be included! <br>
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![PyPI](https://img.shields.io/pypi/v/IDPEnsembletools.svg)
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![DOI](https://img.shields.io/badge/DOI-10.5281/zenodo.1234567-blue)
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<img src="/images/idpet_logo_1.png" alt="Logo" width="180" height="70" />
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# IDPEnsembleTools : an open-source library for analysis of conformational ensembles of disordered proteins
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![Pipline Example](/images/pipline_example.jpeg)
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## Overview
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IDPensembleTools is a python package by which you can load and analyze multiple conformational ensembles in different formats such as (`pdb`, `xtc`,`dcd`,...)
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## Features
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With IDPensembleTools, you can:
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- Extract and visualize **global features** of structural ensembles such as (`Rg`, `Asphericity`, `Prolateness`, `End to end distance`,...)
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- Extract and visualize **local features** of structural ensembles sucha as ( `intera-atomic distances`, `phi-psi angles` , `alpha-helix content`, ...)
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- Performing **dimensionality reduction** methods (`PCA`, `UMAP`, `t-SNE`) on different extracted features of structural ensemble
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- **Comparing** structural ensembles of disordered proteins using different similarity scores such as Kullback-Leibler (KL) and Jensen-Shannon (JS) divergence methods and visualize similarity matrix
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For details, you can check our user-centric documentation , **put the link to the documentation**, is generated from our repository using Sphinx.
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## Installation
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- Using pip:
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Using python package managment systme "pip" you can easily install IDPensembleTools (and its dependencies if needed), upgrade or uninstall with just one terminal command.
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`pip install idpet`<br>
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`pip install --upgrade idpet`<br>
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`pip uninstall idpet`
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- From source:
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```bash
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git clone https://github.com/hamidrgh/EnsembleTools.git
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cd EnsembleTools
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python setup.py install
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```
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## Python Requirements and Dependencies
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- Recommend specific version of Python
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- Point to the dependencies (Numpy, Sklearn, pandas, matplotlib, mdtraj, ...)
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## Documentation
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For details, you can check our user-centric [documentation](https://hamidrgh.github.io/gh_pages_idpet/overview.html), is generated from our repository using Sphinx.
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## Citation
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The link to the publication should be put here.
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## License
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MIT License
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This branch is used exclusively for the project's documentation site.
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