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biolip-clusters.html
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<!DOCTYPE html>
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<title>BioLiP clusters — Overview of datasets</title>
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<h1 class="site-logo" id="site-title">Overview of datasets</h1>
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Intro
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BindingDB overview
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BioLiP overview
</a>
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Protein clustering process
</a>
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Ligand clustering process
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BindingDB clusters
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BioLiP clusters
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Combined clusters
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Setup
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Distribution of protein clusters
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Distribution of ligand clusters
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Distribution of (p, l) cluster tuples
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<h1>BioLiP clusters</h1>
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Setup
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Distribution of protein clusters
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Distribution of ligand clusters
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Distribution of (p, l) cluster tuples
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<div class="tex2jax_ignore mathjax_ignore section" id="biolip-clusters">
<h1>BioLiP clusters<a class="headerlink" href="#biolip-clusters" title="Permalink to this headline">¶</a></h1>
<p>On this page, I’ll apply the cluster labels to the BioLiP data, and investigate
the distribution of clusters.</p>
<div class="section" id="setup">
<h2>Setup<a class="headerlink" href="#setup" title="Permalink to this headline">¶</a></h2>
<p>Add user’s current working directory to search path:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="kn">import</span> <span class="nn">sys</span>
<span class="n">sys</span><span class="o">.</span><span class="n">path</span> <span class="o">=</span> <span class="p">[</span><span class="sa">r</span><span class="s2">"C:\sw\plb"</span><span class="p">]</span> <span class="o">+</span> <span class="n">sys</span><span class="o">.</span><span class="n">path</span>
</pre></div>
</div>
</div>
</div>
<p>Also change current working directory:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="kn">import</span> <span class="nn">os</span>
<span class="n">os</span><span class="o">.</span><span class="n">chdir</span><span class="p">(</span><span class="sa">r</span><span class="s2">"C:\sw\plb"</span><span class="p">)</span>
</pre></div>
</div>
</div>
</div>
<p>Imports:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">collections</span> <span class="kn">import</span> <span class="n">Counter</span>
<span class="kn">from</span> <span class="nn">pathlib</span> <span class="kn">import</span> <span class="n">Path</span>
<span class="kn">import</span> <span class="nn">bokeh.io</span>
<span class="kn">import</span> <span class="nn">myst_nb</span>
<span class="kn">from</span> <span class="nn">src.config</span> <span class="kn">import</span> <span class="n">get_config</span>
<span class="kn">from</span> <span class="nn">src.data_structure_utils</span> <span class="kn">import</span> <span class="n">read_tsv</span>
<span class="kn">from</span> <span class="nn">src.stats_utils</span> <span class="kn">import</span> <span class="p">(</span>
<span class="n">get_stats_from_counter</span><span class="p">,</span>
<span class="n">print_counter_stats_df</span><span class="p">,</span>
<span class="p">)</span>
<span class="kn">from</span> <span class="nn">src.plotting_functions</span> <span class="kn">import</span> <span class="p">(</span>
<span class="n">plot_cluster_counts_bdb_biolip_combined</span><span class="p">,</span>
<span class="n">plot_cluster_counts_single_dataset</span><span class="p">,</span>
<span class="p">)</span>
</pre></div>
</div>
</div>
</div>
<p>Set up document options:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># This import automatically sets seeds</span>
<span class="kn">import</span> <span class="nn">src.set_seed</span>
<span class="c1"># Nice pandas tables</span>
<span class="kn">import</span> <span class="nn">itables</span>
<span class="n">itables</span><span class="o">.</span><span class="n">init_notebook_mode</span><span class="p">(</span><span class="n">all_interactive</span><span class="o">=</span><span class="kc">True</span><span class="p">)</span>
<span class="n">itables</span><span class="o">.</span><span class="n">options</span><span class="o">.</span><span class="n">maxColumns</span> <span class="o">=</span> <span class="mi">0</span> <span class="c1"># unlimited columns</span>
<span class="n">itables</span><span class="o">.</span><span class="n">options</span><span class="o">.</span><span class="n">maxBytes</span> <span class="o">=</span> <span class="mi">32000000</span>
<span class="n">itables</span><span class="o">.</span><span class="n">options</span><span class="o">.</span><span class="n">classes</span> <span class="o">=</span> <span class="p">[</span><span class="s2">"display"</span><span class="p">,</span> <span class="s2">"nowrap"</span><span class="p">]</span>
<span class="n">itables</span><span class="o">.</span><span class="n">options</span><span class="o">.</span><span class="n">order</span> <span class="o">=</span> <span class="p">[]</span> <span class="c1"># disable auto-sorting</span>
<span class="c1"># Set up bokeh interactive plots</span>
<span class="n">bokeh</span><span class="o">.</span><span class="n">io</span><span class="o">.</span><span class="n">output_notebook</span><span class="p">()</span>
</pre></div>
</div>
</div>
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function(Bokeh) {
Bokeh.set_log_level("info");
},
function(Bokeh) {
}
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cell.output_area.append_execute_result(NB_LOAD_WARNING)
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}
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console.debug("Bokeh: BokehJS loaded, going straight to plotting");
run_inline_js();
} else {
load_libs(css_urls, js_urls, function() {
console.debug("Bokeh: BokehJS plotting callback run at", now());
run_inline_js();
});
}
}(window));</script></div>
</div>
<p>Get filepaths of data directories:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">config</span> <span class="o">=</span> <span class="n">get_config</span><span class="p">()</span>
<span class="n">dir_data</span> <span class="o">=</span> <span class="n">Path</span><span class="p">(</span><span class="n">config</span><span class="p">[</span><span class="s2">"data_directory"</span><span class="p">])</span>
<span class="n">dir_features</span> <span class="o">=</span> <span class="n">Path</span><span class="p">(</span><span class="n">config</span><span class="p">[</span><span class="s2">"features_directory"</span><span class="p">])</span>
</pre></div>
</div>
</div>
</div>
<p>Load dataframe with cluster assignments:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">df_biolip_ann_with_clusters</span> <span class="o">=</span> <span class="n">read_tsv</span><span class="p">(</span><span class="n">dir_features</span> <span class="o">/</span> <span class="s2">"df_biolip_ann_with_clusters.tsv"</span><span class="p">)</span>
</pre></div>
</div>
</div>
</div>
</div>
<div class="section" id="distribution-of-protein-clusters">
<h2>Distribution of protein clusters<a class="headerlink" href="#distribution-of-protein-clusters" title="Permalink to this headline">¶</a></h2>
<p>Similarly to BindingDB, we can generate statistics for the protein cluster
counts in BioLiP:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">biolip_cluster_counts_p</span><span class="p">:</span> <span class="n">Counter</span><span class="p">[</span><span class="nb">str</span><span class="p">]</span> <span class="o">=</span> <span class="n">Counter</span><span class="p">(</span>
<span class="n">df_biolip_ann_with_clusters</span><span class="p">[</span><span class="s2">"protein_cluster"</span><span class="p">]</span>
<span class="p">)</span>
<span class="n">biolip_cluster_stats_p</span> <span class="o">=</span> <span class="n">get_stats_from_counter</span><span class="p">(</span>
<span class="n">counts</span><span class="o">=</span><span class="n">biolip_cluster_counts_p</span><span class="p">,</span>
<span class="n">ntop</span><span class="o">=</span><span class="mi">30</span><span class="p">,</span>
<span class="n">nbins</span><span class="o">=</span><span class="mi">40</span><span class="p">,</span>
<span class="n">name_of_thing_being_counted</span><span class="o">=</span><span class="s2">"protein_cluster_counts"</span><span class="p">,</span>
<span class="n">xaxis_name</span><span class="o">=</span><span class="s2">"number of occurrence of protein cluster"</span><span class="p">,</span>
<span class="n">do_show</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span>
<span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Total number of entries: 20220
Total number of unique entries: 2917
Distribution of frequencies of individual entries, linear scale (left):
Distribution of frequencies of individual entries, log scale (right):
</pre></div>
</div>
<img alt="_images/biolip-clusters_13_1.png" src="_images/biolip-clusters_13_1.png" />
<img alt="_images/biolip-clusters_13_2.png" src="_images/biolip-clusters_13_2.png" />
</div>
</div>
<p>Most commonly occuring protein clusters:</p>
<div class="cell tag_remove-input docutils container">
<div class="cell_output docutils container">
<div class="output text_html"><table id="61e66e5e-fe3d-49e3-aee7-fd499273e227" class="display nowrap"style="max-width:100%"><thead><th>number_of_occurrences</th><th>protein_cluster_counts</th></thead><tbody><tr><td>Loading... (need <a href=https://mwouts.github.io/itables/troubleshooting.html>help</a>?)</td></tr></tbody></table>
<link rel="stylesheet" type="text/css" href="https://cdn.datatables.net/1.11.3/css/jquery.dataTables.min.css">
<style> table td {
text-overflow: ellipsis;
overflow: hidden;
} </style>
<style> table th {
text-overflow: ellipsis;
overflow: hidden;
} </style>
<script type="module">
// Define the table data
const data = [[1122, "509"], [791, "12068"], [496, "4076"], [475, "10470"], [430, "3283"], [370, "7843"], [295, "11584"], [289, "4497"], [286, "11438"], [273, "9634"], [225, "5267"], [224, "13590"], [198, "8379"], [159, "9316"], [137, "1046"], [133, "7987"], [122, "6070"], [117, "10720"], [111, "9667"], [109, "9028"], [109, "3041"], [107, "2587"], [99, "5272"], [98, "6000"], [97, "2127"], [97, "3769"], [87, "11796"], [84, "5287"], [82, "4427"], [81, "14055"]];
if (typeof require === 'undefined') {
// TODO: This should become the default (use a simple import)
// when the ESM version works independently of whether
// require.js is there or not, see
// https://datatables.net/forums/discussion/69066/esm-es6-module-support?
const {default: $} = await import("https://esm.sh/[email protected]");
const {default: initDataTables} = await import("https://esm.sh/[email protected][email protected]");
initDataTables();
// Define the dt_args
let dt_args = {"columnDefs": [{"width": "70px", "targets": "_all"}], "order": []};
dt_args["data"] = data;
// Display the table
$(document).ready(function () {
$('#61e66e5e-fe3d-49e3-aee7-fd499273e227').DataTable(dt_args);
});
} else {
require(["jquery", "datatables"], ($, datatables) => {
// Define the dt_args
let dt_args = {"columnDefs": [{"width": "70px", "targets": "_all"}], "order": []};
dt_args["data"] = data;
// Display the table
$(document).ready(function () {
$('#61e66e5e-fe3d-49e3-aee7-fd499273e227').DataTable(dt_args);
});
}
)
}
</script>
</div></div>
</div>
</div>
<div class="section" id="distribution-of-ligand-clusters">
<h2>Distribution of ligand clusters<a class="headerlink" href="#distribution-of-ligand-clusters" title="Permalink to this headline">¶</a></h2>
<p>Let’s do the same, but for the ligand clusters:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">biolip_cluster_counts_l</span><span class="p">:</span> <span class="n">Counter</span><span class="p">[</span><span class="nb">str</span><span class="p">]</span> <span class="o">=</span> <span class="n">Counter</span><span class="p">(</span>
<span class="n">df_biolip_ann_with_clusters</span><span class="p">[</span><span class="s2">"ligand_cluster"</span><span class="p">]</span>
<span class="p">)</span>
<span class="n">biolip_cluster_stats_l</span> <span class="o">=</span> <span class="n">get_stats_from_counter</span><span class="p">(</span>
<span class="n">counts</span><span class="o">=</span><span class="n">biolip_cluster_counts_l</span><span class="p">,</span>
<span class="n">ntop</span><span class="o">=</span><span class="mi">30</span><span class="p">,</span>
<span class="n">nbins</span><span class="o">=</span><span class="mi">40</span><span class="p">,</span>
<span class="n">name_of_thing_being_counted</span><span class="o">=</span><span class="s2">"ligand_cluster_counts"</span><span class="p">,</span>
<span class="n">xaxis_name</span><span class="o">=</span><span class="s2">"number of occurrences of ligand cluster"</span><span class="p">,</span>
<span class="n">do_show</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span>
<span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Total number of entries: 20220
Total number of unique entries: 3884
Distribution of frequencies of individual entries, linear scale (left):
Distribution of frequencies of individual entries, log scale (right):
</pre></div>
</div>
<img alt="_images/biolip-clusters_17_1.png" src="_images/biolip-clusters_17_1.png" />
<img alt="_images/biolip-clusters_17_2.png" src="_images/biolip-clusters_17_2.png" />
</div>
</div>
<p>Most commonly occuring ligand clusters:</p>
<div class="cell tag_remove-input docutils container">
<div class="cell_output docutils container">
<div class="output text_html"><table id="b9c1a3fc-1e21-4c2c-8609-24e71441edc3" class="display nowrap"style="max-width:100%"><thead><th>number_of_occurrences</th><th>ligand_cluster_counts</th></thead><tbody><tr><td>Loading... (need <a href=https://mwouts.github.io/itables/troubleshooting.html>help</a>?)</td></tr></tbody></table>
<link rel="stylesheet" type="text/css" href="https://cdn.datatables.net/1.11.3/css/jquery.dataTables.min.css">
<style> table td {
text-overflow: ellipsis;
overflow: hidden;
} </style>
<style> table th {
text-overflow: ellipsis;
overflow: hidden;
} </style>
<script type="module">
// Define the table data
const data = [[3213, "22138"], [980, "595"], [454, "26320"], [442, "22154"], [327, "39864"], [299, "65139"], [237, "578"], [214, "39987"], [179, "64924"], [143, "16477"], [142, "38409"], [138, "62828"], [125, "805"], [112, "2406"], [103, "63287"], [96, "5615"], [86, "10107"], [82, "37042"], [78, "242"], [74, "638"], [72, "58296"], [71, "798"], [69, "48997"], [63, "3196"], [62, "50222"], [61, "786"], [57, "17039"], [53, "1542"], [47, "40004"], [47, "62623"]];
if (typeof require === 'undefined') {
// TODO: This should become the default (use a simple import)
// when the ESM version works independently of whether
// require.js is there or not, see
// https://datatables.net/forums/discussion/69066/esm-es6-module-support?
const {default: $} = await import("https://esm.sh/[email protected]");
const {default: initDataTables} = await import("https://esm.sh/[email protected][email protected]");
initDataTables();
// Define the dt_args
let dt_args = {"columnDefs": [{"width": "70px", "targets": "_all"}], "order": []};
dt_args["data"] = data;
// Display the table
$(document).ready(function () {
$('#b9c1a3fc-1e21-4c2c-8609-24e71441edc3').DataTable(dt_args);
});
} else {
require(["jquery", "datatables"], ($, datatables) => {
// Define the dt_args
let dt_args = {"columnDefs": [{"width": "70px", "targets": "_all"}], "order": []};
dt_args["data"] = data;
// Display the table
$(document).ready(function () {
$('#b9c1a3fc-1e21-4c2c-8609-24e71441edc3').DataTable(dt_args);
});
}
)
}
</script>
</div></div>
</div>
</div>
<div class="section" id="distribution-of-p-l-cluster-tuples">
<h2>Distribution of (p, l) cluster tuples<a class="headerlink" href="#distribution-of-p-l-cluster-tuples" title="Permalink to this headline">¶</a></h2>
<p>Finally, we can show the statistics and plots for the <span class="math notranslate nohighlight">\((p,l)\)</span> cluster tuples
present in the BioLiP data like we did for the BindingDB data:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">biolip_cluster_counts_pl</span><span class="p">:</span> <span class="n">Counter</span><span class="p">[</span><span class="nb">tuple</span><span class="p">[</span><span class="nb">str</span><span class="p">,</span> <span class="nb">str</span><span class="p">]]</span> <span class="o">=</span> <span class="n">Counter</span><span class="p">(</span>
<span class="nb">zip</span><span class="p">(</span>
<span class="n">df_biolip_ann_with_clusters</span><span class="p">[</span><span class="s2">"protein_cluster"</span><span class="p">],</span>
<span class="n">df_biolip_ann_with_clusters</span><span class="p">[</span><span class="s2">"ligand_cluster"</span><span class="p">],</span>
<span class="p">)</span>
<span class="p">)</span>
<span class="n">biolip_cluster_stats_pl</span> <span class="o">=</span> <span class="n">get_stats_from_counter</span><span class="p">(</span>
<span class="n">counts</span><span class="o">=</span><span class="n">biolip_cluster_counts_pl</span><span class="p">,</span>
<span class="n">ntop</span><span class="o">=</span><span class="mi">30</span><span class="p">,</span>
<span class="n">nbins</span><span class="o">=</span><span class="mi">40</span><span class="p">,</span>
<span class="n">name_of_thing_being_counted</span><span class="o">=</span><span class="s2">"pl_cluster_tuple"</span><span class="p">,</span>
<span class="n">xaxis_name</span><span class="o">=</span><span class="s2">"number of occurrences of (p, l) cluster tuple"</span><span class="p">,</span>
<span class="n">do_show</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span>
<span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Total number of entries: 20220
Total number of unique entries: 9272
Distribution of frequencies of individual entries, linear scale (left):
Distribution of frequencies of individual entries, log scale (right):
</pre></div>
</div>
<img alt="_images/biolip-clusters_21_1.png" src="_images/biolip-clusters_21_1.png" />
<img alt="_images/biolip-clusters_21_2.png" src="_images/biolip-clusters_21_2.png" />
</div>
</div>
<p>The most commonly occuring <span class="math notranslate nohighlight">\((p,l)\)</span> cluster pairs are:</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">print_counter_stats_df</span><span class="p">(</span><span class="n">biolip_cluster_stats_pl</span><span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output text_html"><table id="11ae4981-a787-4a5d-acff-131b07ac7de1" class="display nowrap"style="max-width:100%"><thead><th>number_of_occurrences</th><th>pl_cluster_tuple</th></thead><tbody><tr><td>Loading... (need <a href=https://mwouts.github.io/itables/troubleshooting.html>help</a>?)</td></tr></tbody></table>
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overflow: hidden;
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<script type="module">
// Define the table data
const data = [[488, "('4076', '22138')"], [131, "('7987', '578')"], [109, "('3041', '22138')"], [103, "('10720', '22154')"], [87, "('7843', '22138')"], [79, "('8768', '26320')"], [64, "('6432', '22138')"], [61, "('11925', '22138')"], [51, "('7911', '39987')"], [46, "('1684', '2406')"], [44, "('1046', '578')"], [42, "('4427', '22138')"], [39, "('509', '595')"], [39, "('9464', '22138')"], [39, "('420', '595')"], [38, "('12623', '22138')"], [38, "('3283', '22138')"], [35, "('8994', '39864')"], [34, "('10470', '595')"], [33, "('10590', '64924')"], [32, "('5287', '22138')"], [32, "('11796', '22138')"], [31, "('5060', '22138')"], [30, "('12068', '49520')"], [30, "('12670', '39987')"], [30, "('3577', '595')"], [30, "('11584', '22138')"], [29, "('11584', '1542')"], [29, "('1557', '595')"], [29, "('9636', '39864')"]];
if (typeof require === 'undefined') {
// TODO: This should become the default (use a simple import)
// when the ESM version works independently of whether
// require.js is there or not, see
// https://datatables.net/forums/discussion/69066/esm-es6-module-support?
const {default: $} = await import("https://esm.sh/[email protected]");
const {default: initDataTables} = await import("https://esm.sh/[email protected][email protected]");
initDataTables();
// Define the dt_args
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dt_args["data"] = data;
// Display the table
$(document).ready(function () {
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});
} else {
require(["jquery", "datatables"], ($, datatables) => {
// Define the dt_args
let dt_args = {"columnDefs": [{"width": "70px", "targets": "_all"}], "order": []};
dt_args["data"] = data;
// Display the table
$(document).ready(function () {
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});
}
)
}
</script>
</div></div>
</div>
<p>Heatmap (after reindexing <span class="math notranslate nohighlight">\(p\)</span> and <span class="math notranslate nohighlight">\(l\)</span> values):</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">plot_cluster_counts_single_dataset</span><span class="p">(</span>
<span class="n">pl_counts</span><span class="o">=</span><span class="n">biolip_cluster_counts_pl</span><span class="p">,</span> <span class="n">backend</span><span class="o">=</span><span class="s2">"bokeh"</span><span class="p">,</span> <span class="n">permute_rows_and_columns</span><span class="o">=</span><span class="kc">False</span>
<span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output text_html">
<div class="bk-root" id="15436113-b02c-4e7a-9f74-f133002f0b81" data-root-id="1003"></div>
</div><script type="application/javascript">(function(root) {
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root.Bokeh.embed.embed_items_notebook(docs_json, render_items);
}
if (root.Bokeh !== undefined) {
embed_document(root);
} else {
let attempts = 0;
const timer = setInterval(function(root) {
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embed_document(root);
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}
}, 10, root)
}
})(window);</script></div>
</div>
<p>The same heatmap, but with permuted rows and columns (to put most of the points
near the top left):</p>
<div class="cell docutils container">
<div class="cell_input docutils container">
<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">plot_cluster_counts_single_dataset</span><span class="p">(</span>
<span class="n">pl_counts</span><span class="o">=</span><span class="n">biolip_cluster_counts_pl</span><span class="p">,</span> <span class="n">backend</span><span class="o">=</span><span class="s2">"bokeh"</span><span class="p">,</span> <span class="n">permute_rows_and_columns</span><span class="o">=</span><span class="kc">True</span>
<span class="p">)</span>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output text_html">
<div class="bk-root" id="f8b05ba4-0f4a-4faf-9e54-4cd9f88ae9c6" data-root-id="1142"></div>
</div><script type="application/javascript">(function(root) {
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