Skip to content

Commit

Permalink
Add video tutorial for cavity detection in supramolecular cages
Browse files Browse the repository at this point in the history
  • Loading branch information
jvsguerra committed Oct 3, 2024
1 parent a597a42 commit 48a0f1c
Show file tree
Hide file tree
Showing 44 changed files with 37 additions and 4 deletions.
2 changes: 1 addition & 1 deletion docs/.buildinfo
Original file line number Diff line number Diff line change
@@ -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: ff86b850e3cd6fe0e32862d27a6322e8
config: 6ec846394577230687d4342f1b5d6c47
tags: 645f666f9bcd5a90fca523b33c5a78b7
Binary file modified docs/.doctrees/about/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/environment.pickle
Binary file not shown.
Binary file modified docs/.doctrees/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/Molecule.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/box_file_template.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/calculate_frequencies.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/constitutional.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/depth.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/detect.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/export.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/export_openings.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/get_vertices.doctree
Binary file not shown.
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/hydropathy.doctree
Binary file not shown.
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/openings.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/plot_frequencies.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/pyKVFinderResults.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/read_cavity.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/read_pdb.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/read_vdw.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/read_xyz.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/run_workflow.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/spatial.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/vdw_file_template.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/api_reference/write_results.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/examples/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/installation/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/package/tutorial/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/plugins/cli/index.doctree
Binary file not shown.
Binary file modified docs/.doctrees/plugins/pymol/index.doctree
Binary file not shown.
Binary file not shown.
Binary file modified docs/.doctrees/plugins/pymol/tutorial/cage-cavity-detection.doctree
Binary file not shown.
Binary file added docs/_images/pykvfinder_quick_video_tutorial.mp4
Binary file not shown.
11 changes: 11 additions & 0 deletions docs/_sources/plugins/pymol/tutorial/cage-cavity-detection.rst.txt
Original file line number Diff line number Diff line change
Expand Up @@ -127,3 +127,14 @@ We can select cavities in the **Average Depth** or **Maximum Depth** lists to hi
The cavity points are colored using a gradient from blue to red to represent the depth of each point. The blue points correspond to the shallowest points on the cavity-bulk boundary, while the red points correspond to the deepest points. The depth scale ranges from 0.0 to the maximum depth of all cavities

These characterizations can also serve as a quality control for cavity detection. For instance, if the cavity is poorly detected, the depth points will not be well-distributed, and the surface points will not be well-defined. In such cases, you can adjust the parameters and run pyKVFinder again to improve the results.

Video tutorial
--------------

A video tutorial is available to guide you through the steps of this tutorial.

.. video:: pykvfinder_quick_video_tutorial.mp4
:width: 700
:poster: pykvfinder_video_poster.png

|
2 changes: 1 addition & 1 deletion docs/package/api_reference/Molecule.html
Original file line number Diff line number Diff line change
Expand Up @@ -112,7 +112,7 @@
<h1>pyKVFinder.Molecule<a class="headerlink" href="#pykvfinder-molecule" title="Link to this heading"></a></h1>
<dl class="py class">
<dt class="sig sig-object py" id="pyKVFinder.Molecule">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">pyKVFinder.</span></span><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.12)"><span class="pre">str</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/pathlib.html#pathlib.Path" title="(in Python v3.12)"><span class="pre">Path</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.12)"><span class="pre">str</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/pathlib.html#pathlib.Path" title="(in Python v3.12)"><span class="pre">Path</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/typing.html#typing.Dict" title="(in Python v3.12)"><span class="pre">Dict</span></a><span class="p"><span class="pre">[</span></span><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.12)"><span class="pre">str</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/typing.html#typing.Any" title="(in Python v3.12)"><span class="pre">Any</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.12)"><span class="pre">None</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.12)"><span class="pre">int</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.12)"><span class="pre">None</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nthreads</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.12)"><span class="pre">int</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.12)"><span class="pre">None</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.12)"><span class="pre">bool</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../../_modules/pyKVFinder/main.html#Molecule"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pyKVFinder.Molecule" title="Link to this definition"></a></dt>
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">pyKVFinder.</span></span><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.12)"><span class="pre">str</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/pathlib.html#pathlib.Path" title="(in Python v3.12)"><span class="pre">Path</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.12)"><span class="pre">str</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/pathlib.html#pathlib.Path" title="(in Python v3.12)"><span class="pre">Path</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/typing.html#typing.Dict" title="(in Python v3.12)"><span class="pre">Dict</span></a><span class="p"><span class="pre">[</span></span><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.12)"><span class="pre">str</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/typing.html#typing.Any" title="(in Python v3.12)"><span class="pre">Any</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.12)"><span class="pre">int</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.12)"><span class="pre">None</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nthreads</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.12)"><span class="pre">int</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.12)"><span class="pre">None</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.12)"><span class="pre">bool</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../../_modules/pyKVFinder/main.html#Molecule"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pyKVFinder.Molecule" title="Link to this definition"></a></dt>
<dd><p>A class for representing molecular structures.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
Expand Down
12 changes: 11 additions & 1 deletion docs/plugins/pymol/tutorial/cage-cavity-detection.html
Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,10 @@
<li class="toctree-l2"><a class="reference internal" href="../index.html#installation">Installation</a></li>
<li class="toctree-l2 current"><a class="reference internal" href="../index.html#tutorial">Tutorial</a><ul class="current">
<li class="toctree-l3"><a class="reference internal" href="biomolecular-cavity-detection.html">Biomolecular cavity detection</a></li>
<li class="toctree-l3 current"><a class="current reference internal" href="#">Supramolecular cage cavity detection</a></li>
<li class="toctree-l3 current"><a class="current reference internal" href="#">Supramolecular cage cavity detection</a><ul>
<li class="toctree-l4"><a class="reference internal" href="#video-tutorial">Video tutorial</a></li>
</ul>
</li>
</ul>
</li>
</ul>
Expand Down Expand Up @@ -195,6 +198,13 @@ <h1>Supramolecular cage cavity detection<a class="headerlink" href="#supramolecu
<p>The cavity points are colored using a gradient from blue to red to represent the depth of each point. The blue points correspond to the shallowest points on the cavity-bulk boundary, while the red points correspond to the deepest points. The depth scale ranges from 0.0 to the maximum depth of all cavities</p>
</div>
<p>These characterizations can also serve as a quality control for cavity detection. For instance, if the cavity is poorly detected, the depth points will not be well-distributed, and the surface points will not be well-defined. In such cases, you can adjust the parameters and run pyKVFinder again to improve the results.</p>
<section id="video-tutorial">
<h2>Video tutorial<a class="headerlink" href="#video-tutorial" title="Link to this heading"></a></h2>
<p>A video tutorial is available to guide you through the steps of this tutorial.</p>
<video controls="True" poster="pykvfinder_video_poster.png" preload="auto" width="700"><source src="../../../_images/pykvfinder_quick_video_tutorial.mp4" type="video/mp4"></video><div class="line-block">
<div class="line"><br /></div>
</div>
</section>
</section>


Expand Down
2 changes: 1 addition & 1 deletion docs/searchindex.js

Large diffs are not rendered by default.

1 change: 1 addition & 0 deletions docs/source/conf.py
Original file line number Diff line number Diff line change
Expand Up @@ -50,6 +50,7 @@
"sphinx.ext.ifconfig",
"sphinx.ext.viewcode",
"sphinx.ext.githubpages",
"sphinxcontrib.video"
]

# Add any paths that contain templates here, relative to this directory.
Expand Down
11 changes: 11 additions & 0 deletions docs/source/plugins/pymol/tutorial/cage-cavity-detection.rst
Original file line number Diff line number Diff line change
Expand Up @@ -127,3 +127,14 @@ We can select cavities in the **Average Depth** or **Maximum Depth** lists to hi
The cavity points are colored using a gradient from blue to red to represent the depth of each point. The blue points correspond to the shallowest points on the cavity-bulk boundary, while the red points correspond to the deepest points. The depth scale ranges from 0.0 to the maximum depth of all cavities

These characterizations can also serve as a quality control for cavity detection. For instance, if the cavity is poorly detected, the depth points will not be well-distributed, and the surface points will not be well-defined. In such cases, you can adjust the parameters and run pyKVFinder again to improve the results.

Video tutorial
--------------

A video tutorial is available to guide you through the steps of this tutorial.

.. video:: pykvfinder_quick_video_tutorial.mp4
:width: 700
:poster: pykvfinder_video_poster.png

|
Binary file not shown.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.

1 comment on commit 48a0f1c

@github-actions
Copy link

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Please sign in to comment.