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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: 0c6378685bfc530798a2561f990962e8
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26 changes: 16 additions & 10 deletions docs/_modules/index.html
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<!DOCTYPE html>
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<title>Overview: module code &mdash; pyKVFinder 0.7.1 documentation</title>
<title>Overview: module code &mdash; pyKVFinder 0.7.0 documentation</title>
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Expand All @@ -33,6 +35,9 @@
pyKVFinder
<img src="../_static/logo.png" class="logo" alt="Logo"/>
</a>
<div class="version">
0.7
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
Expand All @@ -56,7 +61,8 @@
</ul>
<p class="caption" role="heading"><span class="caption-text">About</span></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="../about/index.html">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../about/index.html">KVFinder suite</a></li>
<li class="toctree-l1"><a class="reference internal" href="../about/index.html#issues">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../about/index.html#scientific-team">Scientific team</a></li>
<li class="toctree-l1"><a class="reference internal" href="../about/index.html#citing-pykvfinder">Citing pyKVFinder</a></li>
<li class="toctree-l1"><a class="reference internal" href="../about/index.html#funding">Funding</a></li>
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30 changes: 18 additions & 12 deletions docs/_modules/pyKVFinder/grid.html
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@@ -1,21 +1,23 @@


<!DOCTYPE html>
<html class="writer-html5" lang="en" data-content_root="../../">
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pyKVFinder.grid &mdash; pyKVFinder 0.7.1 documentation</title>
<title>pyKVFinder.grid &mdash; pyKVFinder 0.7.0 documentation</title>
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Expand All @@ -33,6 +35,9 @@
pyKVFinder
<img src="../../_static/logo.png" class="logo" alt="Logo"/>
</a>
<div class="version">
0.7
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
Expand All @@ -56,7 +61,8 @@
</ul>
<p class="caption" role="heading"><span class="caption-text">About</span></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html">KVFinder suite</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#issues">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#scientific-team">Scientific team</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#citing-pykvfinder">Citing pyKVFinder</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
Expand Down Expand Up @@ -118,7 +124,7 @@ <h1>Source code for pyKVFinder.grid</h1><div class="highlight"><pre>
<span class="p">)</span> <span class="o">-&gt;</span> <span class="n">numpy</span><span class="o">.</span><span class="n">ndarray</span><span class="p">:</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;Gets 3D grid vertices.</span>

<span class="sd"> Parameters </span>
<span class="sd"> Parameters</span>
<span class="sd"> ----------</span>
<span class="sd"> atomic : Union[numpy.ndarray, List[List[Union[str, float, int]]]]</span>
<span class="sd"> A numpy array with atomic data (residue number, chain, residue name, atom name, xyz coordinates</span>
Expand Down Expand Up @@ -537,7 +543,7 @@ <h1>Source code for pyKVFinder.grid</h1><div class="highlight"><pre>
<span class="n">box</span><span class="p">[</span><span class="s2">&quot;residues&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">numpy</span><span class="o">.</span><span class="n">array</span><span class="p">([</span><span class="s2">&quot;_&quot;</span><span class="o">.</span><span class="n">join</span><span class="p">(</span><span class="n">item</span><span class="p">[</span><span class="mi">0</span><span class="p">:</span><span class="mi">3</span><span class="p">])</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">box</span><span class="p">[</span><span class="s2">&quot;residues&quot;</span><span class="p">]])</span>

<span class="c1"># Get coordinates of residues</span>
<span class="n">indexes</span> <span class="o">=</span> <span class="n">numpy</span><span class="o">.</span><span class="n">isin</span><span class="p">(</span><span class="n">atominfo</span><span class="p">[:,</span> <span class="mi">0</span><span class="p">],</span> <span class="n">box</span><span class="p">[</span><span class="s2">&quot;residues&quot;</span><span class="p">])</span>
<span class="n">indexes</span> <span class="o">=</span> <span class="n">numpy</span><span class="o">.</span><span class="n">in1d</span><span class="p">(</span><span class="n">atominfo</span><span class="p">[:,</span> <span class="mi">0</span><span class="p">],</span> <span class="n">box</span><span class="p">[</span><span class="s2">&quot;residues&quot;</span><span class="p">])</span>
<span class="n">xyzr</span> <span class="o">=</span> <span class="n">xyzr</span><span class="p">[</span><span class="n">indexes</span><span class="p">,</span> <span class="mi">0</span><span class="p">:</span><span class="mi">3</span><span class="p">]</span>

<span class="c1"># Calculate vertices</span>
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26 changes: 16 additions & 10 deletions docs/_modules/pyKVFinder/main.html
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<!DOCTYPE html>
<html class="writer-html5" lang="en" data-content_root="../../">
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<link rel="index" title="Index" href="../../genindex.html" />
<link rel="search" title="Search" href="../../search.html" />
Expand All @@ -33,6 +35,9 @@
pyKVFinder
<img src="../../_static/logo.png" class="logo" alt="Logo"/>
</a>
<div class="version">
0.7
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
Expand All @@ -56,7 +61,8 @@
</ul>
<p class="caption" role="heading"><span class="caption-text">About</span></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html">KVFinder suite</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#issues">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#scientific-team">Scientific team</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#citing-pykvfinder">Citing pyKVFinder</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
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26 changes: 16 additions & 10 deletions docs/_modules/pyKVFinder/utils.html
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@@ -1,21 +1,23 @@


<!DOCTYPE html>
<html class="writer-html5" lang="en" data-content_root="../../">
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<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pyKVFinder.utils &mdash; pyKVFinder 0.7.1 documentation</title>
<title>pyKVFinder.utils &mdash; pyKVFinder 0.7.0 documentation</title>
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Expand All @@ -33,6 +35,9 @@
pyKVFinder
<img src="../../_static/logo.png" class="logo" alt="Logo"/>
</a>
<div class="version">
0.7
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
Expand All @@ -56,7 +61,8 @@
</ul>
<p class="caption" role="heading"><span class="caption-text">About</span></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html">KVFinder suite</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#issues">Issues</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#scientific-team">Scientific team</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#citing-pykvfinder">Citing pyKVFinder</a></li>
<li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
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10 changes: 10 additions & 0 deletions docs/_sources/about/index.rst.txt
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@@ -1,3 +1,13 @@
**************
KVFinder suite
**************

The **KVFinder suite** is a set of tools for cavity detection and characterization in biomolecular structures, including but not limited to proteins and nucleic acids. It is composed of the following components:

* `pyKVFinder <https://github.com/LBC-LNBio/pyKVFinder/>`_: an open-source Python package for cavity detection and characterization in biomolecular structures, tailored for data science and automated pipelines.
* `parKVFinder <https://github.com/LBC-LNBio/parKVFinder/>`_: an open-source software designed to detect and comprehensively characterize biomolecular cavities of any type, integrated with a PyMOL plugin.
* `KVFinder-web <https://kvfinder-web.cnpem.br>`_: an open-source web-based application for cavity detection and characterization in biomolecular structures.

******
Issues
******
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2 changes: 2 additions & 0 deletions docs/_sources/index.rst.txt
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Expand Up @@ -4,6 +4,8 @@ Welcome to pyKVFinder's documentation!

Welcome to the **Python-C parallel KVFinder (pyKVFinder)** documentation, this page was built to help you get started with our cavity detection and characterization package.

**pyKVFinder** is an open-source Python package designed for detecting and characterizing cavities in biomolecular structures. It employs a geometric grid-and-sphere-based method with a dual-probe system to detect cavities and provides detailed information about their spatial, depth, constitutional, and hydropathy characteristics. In addition to cavity detection, **pyKVFinder** also estimates the molecular volume, using van der Waals (vdW) surface, solvent excluded surface (SES), and solvent accessible surface (SAS) to represent the molecular surface.

.. Headings:
.. # with overline, for parts
.. * with overline, for chapters
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