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2 | | - |
3 | | -Badges which can be included! <br> |
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7 | | - |
8 | | -<img src="/images/idpet_logo_1.png" alt="Logo" width="180" height="70" /> |
9 | | - |
10 | | -# IDPEnsembleTools : an open-source library for analysis of conformational ensembles of disordered proteins |
11 | | - |
12 | | - |
13 | | -## Overview |
14 | | -IDPensembleTools is a python package by which you can load and analyze multiple conformational ensembles in different formats such as (`pdb`, `xtc`,`dcd`,...) |
15 | | - |
16 | | -## Features |
17 | | -With IDPensembleTools, you can: |
18 | | - |
19 | | -- Extract and visualize **global features** of structural ensembles such as (`Rg`, `Asphericity`, `Prolateness`, `End to end distance`,...) |
20 | | -- Extract and visualize **local features** of structural ensembles sucha as ( `intera-atomic distances`, `phi-psi angles` , `alpha-helix content`, ...) |
21 | | -- Performing **dimensionality reduction** methods (`PCA`, `UMAP`, `t-SNE`) on different extracted features of structural ensemble |
22 | | -- **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 |
23 | | - |
24 | | -For details, you can check our user-centric documentation , **put the link to the documentation**, is generated from our repository using Sphinx. |
25 | | - |
26 | | -## Installation |
27 | | -- Using pip: |
28 | | -Using python package managment systme "pip" you can easily install IDPensembleTools (and its dependencies if needed), upgrade or uninstall with just one terminal command. |
29 | | - |
30 | | -`pip install idpet`<br> |
31 | | -`pip install --upgrade idpet`<br> |
32 | | -`pip uninstall idpet` |
33 | | - |
34 | | -- From source: |
35 | | - |
36 | | -```bash |
37 | | -git clone https://github.com/hamidrgh/EnsembleTools.git |
38 | | -cd EnsembleTools |
39 | | -python setup.py install |
40 | | -``` |
41 | | - |
42 | | -## Python Requirements and Dependencies |
43 | | - |
44 | | -- Recommend specific version of Python |
45 | | -- Point to the dependencies (Numpy, Sklearn, pandas, matplotlib, mdtraj, ...) |
46 | | - |
47 | | -## Documentation |
48 | | - |
49 | | -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. |
50 | | - |
51 | | -## Citation |
52 | | -The link to the publication should be put here. |
53 | | - |
54 | | -## License |
55 | | -MIT License |
56 | | - |
| 2 | +This branch is used exclusively for the project's documentation site. |
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