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diff --git a/docs/.buildinfo b/docs/.buildinfo
@@ -1,4 +1,4 @@
 # 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
+config: 6ec846394577230687d4342f1b5d6c47
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/docs/.doctrees/about/index.doctree b/docs/.doctrees/about/index.doctree
diff --git a/docs/.doctrees/environment.pickle b/docs/.doctrees/environment.pickle
diff --git a/docs/.doctrees/index.doctree b/docs/.doctrees/index.doctree
diff --git a/docs/.doctrees/package/api_reference/Molecule.doctree b/docs/.doctrees/package/api_reference/Molecule.doctree
diff --git a/docs/.doctrees/package/api_reference/box_file_template.doctree b/docs/.doctrees/package/api_reference/box_file_template.doctree
diff --git a/docs/.doctrees/package/api_reference/calculate_frequencies.doctree b/docs/.doctrees/package/api_reference/calculate_frequencies.doctree
diff --git a/docs/.doctrees/package/api_reference/constitutional.doctree b/docs/.doctrees/package/api_reference/constitutional.doctree
diff --git a/docs/.doctrees/package/api_reference/depth.doctree b/docs/.doctrees/package/api_reference/depth.doctree
diff --git a/docs/.doctrees/package/api_reference/detect.doctree b/docs/.doctrees/package/api_reference/detect.doctree
diff --git a/docs/.doctrees/package/api_reference/export.doctree b/docs/.doctrees/package/api_reference/export.doctree
diff --git a/docs/.doctrees/package/api_reference/export_openings.doctree b/docs/.doctrees/package/api_reference/export_openings.doctree
diff --git a/docs/.doctrees/package/api_reference/get_vertices.doctree b/docs/.doctrees/package/api_reference/get_vertices.doctree
diff --git a/docs/.doctrees/package/api_reference/get_vertices_from_file.doctree b/docs/.doctrees/package/api_reference/get_vertices_from_file.doctree
diff --git a/docs/.doctrees/package/api_reference/hydropathy.doctree b/docs/.doctrees/package/api_reference/hydropathy.doctree
diff --git a/docs/.doctrees/package/api_reference/hydrophobicity_scale_file_template.doctree b/docs/.doctrees/package/api_reference/hydrophobicity_scale_file_template.doctree
diff --git a/docs/.doctrees/package/api_reference/index.doctree b/docs/.doctrees/package/api_reference/index.doctree
diff --git a/docs/.doctrees/package/api_reference/openings.doctree b/docs/.doctrees/package/api_reference/openings.doctree
diff --git a/docs/.doctrees/package/api_reference/plot_frequencies.doctree b/docs/.doctrees/package/api_reference/plot_frequencies.doctree
diff --git a/docs/.doctrees/package/api_reference/pyKVFinderResults.doctree b/docs/.doctrees/package/api_reference/pyKVFinderResults.doctree
diff --git a/docs/.doctrees/package/api_reference/read_cavity.doctree b/docs/.doctrees/package/api_reference/read_cavity.doctree
diff --git a/docs/.doctrees/package/api_reference/read_pdb.doctree b/docs/.doctrees/package/api_reference/read_pdb.doctree
diff --git a/docs/.doctrees/package/api_reference/read_vdw.doctree b/docs/.doctrees/package/api_reference/read_vdw.doctree
diff --git a/docs/.doctrees/package/api_reference/read_xyz.doctree b/docs/.doctrees/package/api_reference/read_xyz.doctree
diff --git a/docs/.doctrees/package/api_reference/run_workflow.doctree b/docs/.doctrees/package/api_reference/run_workflow.doctree
diff --git a/docs/.doctrees/package/api_reference/spatial.doctree b/docs/.doctrees/package/api_reference/spatial.doctree
diff --git a/docs/.doctrees/package/api_reference/vdw_file_template.doctree b/docs/.doctrees/package/api_reference/vdw_file_template.doctree
diff --git a/docs/.doctrees/package/api_reference/write_results.doctree b/docs/.doctrees/package/api_reference/write_results.doctree
diff --git a/docs/.doctrees/package/examples/index.doctree b/docs/.doctrees/package/examples/index.doctree
diff --git a/docs/.doctrees/package/installation/index.doctree b/docs/.doctrees/package/installation/index.doctree
diff --git a/docs/.doctrees/package/tutorial/index.doctree b/docs/.doctrees/package/tutorial/index.doctree
diff --git a/docs/.doctrees/plugins/cli/index.doctree b/docs/.doctrees/plugins/cli/index.doctree
diff --git a/docs/.doctrees/plugins/pymol/index.doctree b/docs/.doctrees/plugins/pymol/index.doctree
diff --git a/docs/.doctrees/plugins/pymol/tutorial/biomolecular-cavity-detection.doctree b/docs/.doctrees/plugins/pymol/tutorial/biomolecular-cavity-detection.doctree
diff --git a/docs/.doctrees/plugins/pymol/tutorial/cage-cavity-detection.doctree b/docs/.doctrees/plugins/pymol/tutorial/cage-cavity-detection.doctree
diff --git a/docs/_modules/index.html b/docs/_modules/index.html
@@ -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>Overview: module code &mdash; pyKVFinder 0.7.1 documentation</title>
+  <title>Overview: module code &mdash; pyKVFinder 0.7.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="../_static/css/theme.css?v=e59714d7" />
+      <link rel="stylesheet" type="text/css" href="../_static/css/theme.css?v=19f00094" />
 
 
     <link rel="shortcut icon" href="../_static/icon.ico"/>
-      <script src="../_static/jquery.js?v=5d32c60e"></script>
-      <script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-      <script src="../_static/documentation_options.js?v=5a057da9"></script>
-      <script src="../_static/doctools.js?v=9a2dae69"></script>
-      <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
+  <!--[if lt IE 9]>
+    <script src="../_static/js/html5shiv.min.js"></script>
+  <![endif]-->
+
+        <script src="../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script src="../_static/documentation_options.js?v=fe7df9b0"></script>
+        <script src="../_static/doctools.js?v=9a2dae69"></script>
+        <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" /> 
@@ -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" />

diff --git a/docs/_modules/pyKVFinder/grid.html b/docs/_modules/pyKVFinder/grid.html
@@ -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>
       <link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=e59714d7" />
+      <link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=19f00094" />
 
 
     <link rel="shortcut icon" href="../../_static/icon.ico"/>
-      <script src="../../_static/jquery.js?v=5d32c60e"></script>
-      <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-      <script src="../../_static/documentation_options.js?v=5a057da9"></script>
-      <script src="../../_static/doctools.js?v=9a2dae69"></script>
-      <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
+  <!--[if lt IE 9]>
+    <script src="../../_static/js/html5shiv.min.js"></script>
+  <![endif]-->
+
+        <script src="../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script src="../../_static/documentation_options.js?v=fe7df9b0"></script>
+        <script src="../../_static/doctools.js?v=9a2dae69"></script>
+        <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" /> 
@@ -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" />
@@ -118,7 +123,7 @@ <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>
@@ -537,7 +542,7 @@ <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>

diff --git a/docs/_modules/pyKVFinder/main.html b/docs/_modules/pyKVFinder/main.html
@@ -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.main &mdash; pyKVFinder 0.7.1 documentation</title>
+  <title>pyKVFinder.main &mdash; pyKVFinder 0.7.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=e59714d7" />
+      <link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=19f00094" />
 
 
     <link rel="shortcut icon" href="../../_static/icon.ico"/>
-      <script src="../../_static/jquery.js?v=5d32c60e"></script>
-      <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-      <script src="../../_static/documentation_options.js?v=5a057da9"></script>
-      <script src="../../_static/doctools.js?v=9a2dae69"></script>
-      <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
+  <!--[if lt IE 9]>
+    <script src="../../_static/js/html5shiv.min.js"></script>
+  <![endif]-->
+
+        <script src="../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script src="../../_static/documentation_options.js?v=fe7df9b0"></script>
+        <script src="../../_static/doctools.js?v=9a2dae69"></script>
+        <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" /> 
@@ -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" />

diff --git a/docs/_modules/pyKVFinder/utils.html b/docs/_modules/pyKVFinder/utils.html
@@ -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.utils &mdash; pyKVFinder 0.7.1 documentation</title>
+  <title>pyKVFinder.utils &mdash; pyKVFinder 0.7.0 documentation</title>
       <link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=e59714d7" />
+      <link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=19f00094" />
 
 
     <link rel="shortcut icon" href="../../_static/icon.ico"/>
-      <script src="../../_static/jquery.js?v=5d32c60e"></script>
-      <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-      <script src="../../_static/documentation_options.js?v=5a057da9"></script>
-      <script src="../../_static/doctools.js?v=9a2dae69"></script>
-      <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
+  <!--[if lt IE 9]>
+    <script src="../../_static/js/html5shiv.min.js"></script>
+  <![endif]-->
+
+        <script src="../../_static/jquery.js?v=5d32c60e"></script>
+        <script src="../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
+        <script src="../../_static/documentation_options.js?v=fe7df9b0"></script>
+        <script src="../../_static/doctools.js?v=9a2dae69"></script>
+        <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/js/theme.js"></script>
     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" /> 
@@ -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" />

diff --git a/docs/_sources/index.rst.txt b/docs/_sources/index.rst.txt
@@ -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 a comprehensive information regarding 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

diff --git a/docs/_static/css/badge_only.css b/docs/_static/css/badge_only.css
File	Stmts	Miss	Cover	Missing
pyKVFinder
grid.py	729	112	85%	918, 922, 2243–2263, 2400–2477, 2749–2766, 2867–2936
main.py	361	69	81%	93, 97, 105, 114, 142–148, 495, 660, 1061, 1068, 1078, 1089, 1108, 1113–1114, 1340, 1345, 1351, 1358, 1361–1364, 1368–1373, 1385, 1395, 1424–1425, 1430–1431, 1436–1437, 1497–1502, 1508, 1513–1518, 1578, 1580, 1593, 1704, 1706, 1712, 1714, 1720, 1725, 1729, 1782–1792, 1818
utils.py	312	6	98%	571, 603, 606–608, 630
TOTAL	1402	187	87%