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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/_modules/index.html b/docs/_modules/index.html
@@ -62,9 +62,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/_modules/pyKVFinder/grid.html b/docs/_modules/pyKVFinder/grid.html
@@ -62,9 +62,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/_modules/pyKVFinder/main.html b/docs/_modules/pyKVFinder/main.html
@@ -62,9 +62,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/_modules/pyKVFinder/utils.html b/docs/_modules/pyKVFinder/utils.html
@@ -62,9 +62,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/_sources/about/index.rst.txt b/docs/_sources/about/index.rst.txt
@@ -8,26 +8,6 @@ The **KVFinder suite** is a set of tools for cavity detection and characterizati
 * `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
-******
-
-pyKVFinder package uses GitHub for project management. Please help us by reporting any problems or requests.
-
-On `Issues <https://github.com/LBC-LNBio/pyKVFinder/issues>`_ page, you can file a:
-
-.. toctree::
-
-    Bug Report <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=&projects=&template=bug_report.yml&title=%5BBug%5D%3A+>
-    Documentation <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=documentation&projects=&template=documentation.yml&title=%5BDoc%5D%3A+>
-    Feature Request <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=enhancement&projects=&template=feature_request.yml&title=%5BENH%5D%3A+>
-    Maintenance <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=enhancement&projects=&template=maintenance.yml&title=%5BMNT%5D%3A+>
-
-
-Only make sure the bug or request has not already been reported. Click on “Search” and enter some keywords to search.
-
-Thank you for helping us improve pyKVFinder!
-
 ***************
 Scientific team
 ***************
@@ -63,6 +43,27 @@ If you use `PyMOL pyKVFinder Tools`, please also cite:
 
 Guerra, J. V. da S., Ribeiro Filho, H. V., Bortot, L. O., Honorato, R. V., Pereira, J. G. de C., & Lopes-de-Oliveira, P. S. (2020). ParKVFinder: A thread-level parallel approach in biomolecular cavity detection. In SoftwareX (Vol. 12, p. 100606). Elsevier BV. https://doi.org/10.1016/j.softx.2020.100606.
 
+
+******
+Issues
+******
+
+pyKVFinder package uses GitHub for project management. Please help us by reporting any problems or requests.
+
+On `Issues <https://github.com/LBC-LNBio/pyKVFinder/issues>`_ page, you can file a:
+
+.. toctree::
+
+    Bug Report <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=&projects=&template=bug_report.yml&title=%5BBug%5D%3A+>
+    Documentation <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=documentation&projects=&template=documentation.yml&title=%5BDoc%5D%3A+>
+    Feature Request <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=enhancement&projects=&template=feature_request.yml&title=%5BENH%5D%3A+>
+    Maintenance <https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&labels=enhancement&projects=&template=maintenance.yml&title=%5BMNT%5D%3A+>
+
+
+Only make sure the bug or request has not already been reported. Click on “Search” and enter some keywords to search.
+
+Thank you for helping us improve pyKVFinder!
+
 *******
 Funding
 *******

diff --git a/docs/about/index.html b/docs/about/index.html
@@ -64,15 +64,15 @@
 <p class="caption" role="heading"><span class="caption-text">About</span></p>
 <ul class="current">
 <li class="toctree-l1 current"><a class="current reference internal" href="#">KVFinder suite</a></li>
+<li class="toctree-l1"><a class="reference internal" href="#scientific-team">Scientific team</a></li>
+<li class="toctree-l1"><a class="reference internal" href="#citing-pykvfinder">Citing pyKVFinder</a></li>
 <li class="toctree-l1"><a class="reference internal" href="#issues">Issues</a><ul>
 <li class="toctree-l2"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=&amp;projects=&amp;template=bug_report.yml&amp;title=%5BBug%5D%3A+">Bug Report</a></li>
 <li class="toctree-l2"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=documentation&amp;projects=&amp;template=documentation.yml&amp;title=%5BDoc%5D%3A+">Documentation</a></li>
 <li class="toctree-l2"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=enhancement&amp;projects=&amp;template=feature_request.yml&amp;title=%5BENH%5D%3A+">Feature Request</a></li>
 <li class="toctree-l2"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=enhancement&amp;projects=&amp;template=maintenance.yml&amp;title=%5BMNT%5D%3A+">Maintenance</a></li>
 </ul>
 </li>
-<li class="toctree-l1"><a class="reference internal" href="#scientific-team">Scientific team</a></li>
-<li class="toctree-l1"><a class="reference internal" href="#citing-pykvfinder">Citing pyKVFinder</a></li>
 <li class="toctree-l1"><a class="reference internal" href="#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="#license">License</a></li>
 </ul>
@@ -110,21 +110,6 @@ <h1>KVFinder suite<a class="headerlink" href="#kvfinder-suite" title="Link to th
 <li><p><a class="reference external" href="https://kvfinder-web.cnpem.br">KVFinder-web</a>: an open-source web-based application for cavity detection and characterization in biomolecular structures.</p></li>
 </ul>
 </section>
-<section id="issues">
-<h1>Issues<a class="headerlink" href="#issues" title="Link to this heading"></a></h1>
-<p>pyKVFinder package uses GitHub for project management. Please help us by reporting any problems or requests.</p>
-<p>On <a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues">Issues</a> page, you can file a:</p>
-<div class="toctree-wrapper compound">
-<ul>
-<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=&amp;projects=&amp;template=bug_report.yml&amp;title=%5BBug%5D%3A+">Bug Report</a></li>
-<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=documentation&amp;projects=&amp;template=documentation.yml&amp;title=%5BDoc%5D%3A+">Documentation</a></li>
-<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=enhancement&amp;projects=&amp;template=feature_request.yml&amp;title=%5BENH%5D%3A+">Feature Request</a></li>
-<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=enhancement&amp;projects=&amp;template=maintenance.yml&amp;title=%5BMNT%5D%3A+">Maintenance</a></li>
-</ul>
-</div>
-<p>Only make sure the bug or request has not already been reported. Click on “Search” and enter some keywords to search.</p>
-<p>Thank you for helping us improve pyKVFinder!</p>
-</section>
 <section id="scientific-team">
 <h1>Scientific team<a class="headerlink" href="#scientific-team" title="Link to this heading"></a></h1>
 <p>pyKVFinder and PyMOL pyKVFinder Tools were developed by:</p>
@@ -150,6 +135,21 @@ <h1>Citing pyKVFinder<a class="headerlink" href="#citing-pykvfinder" title="Link
 <p>If you use <cite>PyMOL pyKVFinder Tools</cite>, please also cite:</p>
 <p>Guerra, J. V. da S., Ribeiro Filho, H. V., Bortot, L. O., Honorato, R. V., Pereira, J. G. de C., &amp; Lopes-de-Oliveira, P. S. (2020). ParKVFinder: A thread-level parallel approach in biomolecular cavity detection. In SoftwareX (Vol. 12, p. 100606). Elsevier BV. <a class="reference external" href="https://doi.org/10.1016/j.softx.2020.100606">https://doi.org/10.1016/j.softx.2020.100606</a>.</p>
 </section>
+<section id="issues">
+<h1>Issues<a class="headerlink" href="#issues" title="Link to this heading"></a></h1>
+<p>pyKVFinder package uses GitHub for project management. Please help us by reporting any problems or requests.</p>
+<p>On <a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues">Issues</a> page, you can file a:</p>
+<div class="toctree-wrapper compound">
+<ul>
+<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=&amp;projects=&amp;template=bug_report.yml&amp;title=%5BBug%5D%3A+">Bug Report</a></li>
+<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=documentation&amp;projects=&amp;template=documentation.yml&amp;title=%5BDoc%5D%3A+">Documentation</a></li>
+<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=enhancement&amp;projects=&amp;template=feature_request.yml&amp;title=%5BENH%5D%3A+">Feature Request</a></li>
+<li class="toctree-l1"><a class="reference external" href="https://github.com/LBC-LNBio/pyKVFinder/issues/new?assignees=&amp;labels=enhancement&amp;projects=&amp;template=maintenance.yml&amp;title=%5BMNT%5D%3A+">Maintenance</a></li>
+</ul>
+</div>
+<p>Only make sure the bug or request has not already been reported. Click on “Search” and enter some keywords to search.</p>
+<p>Thank you for helping us improve pyKVFinder!</p>
+</section>
 <section id="funding">
 <h1>Funding<a class="headerlink" href="#funding" title="Link to this heading"></a></h1>
 <p>This work was supported by the Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) [Grant Number 2018/00629-0], Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) [Grant Number 350244/2020-0], and Brazilian Center for Research in Energy and Materials (CNPEM).</p>

diff --git a/docs/genindex.html b/docs/genindex.html
@@ -62,9 +62,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/index.html b/docs/index.html
@@ -64,9 +64,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="about/index.html#license">License</a></li>
 </ul>
@@ -120,9 +120,9 @@ <h1>Welcome to pyKVFinder’s documentation!<a class="headerlink" href="#welcome
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/package/api_reference/Molecule.html b/docs/package/api_reference/Molecule.html
@@ -77,9 +77,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/package/api_reference/box_file_template.html b/docs/package/api_reference/box_file_template.html
@@ -75,9 +75,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/package/api_reference/calculate_frequencies.html b/docs/package/api_reference/calculate_frequencies.html
@@ -93,9 +93,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/package/api_reference/constitutional.html b/docs/package/api_reference/constitutional.html
@@ -93,9 +93,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>

diff --git a/docs/package/api_reference/depth.html b/docs/package/api_reference/depth.html
@@ -93,9 +93,9 @@
 <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">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#issues">Issues</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#funding">Funding</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../about/index.html#license">License</a></li>
 </ul>
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%