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zhu0619 committed Mar 25, 2024
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4 changes: 2 additions & 2 deletions main/404.html
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Expand Up @@ -14,7 +14,7 @@


<link rel="icon" href="/datamol-io/splito/main/images/logo-black.svg">
<meta name="generator" content="mkdocs-1.5.3, mkdocs-material-9.5.11">
<meta name="generator" content="mkdocs-1.5.3, mkdocs-material-9.5.15">



Expand Down Expand Up @@ -658,7 +658,7 @@ <h1>404 - Not found</h1>
<script id="__config" type="application/json">{"base": "/datamol-io/splito/main", "features": ["navigation.tabs", "navigation.sections", "navigation.path", "navigation.top", "navigation.footer", "toc.follow", "content.code.copy", "content.code.annotate"], "search": "/datamol-io/splito/main/assets/javascripts/workers/search.b8dbb3d2.min.js", "translations": {"clipboard.copied": "Copied to clipboard", "clipboard.copy": "Copy to clipboard", "search.result.more.one": "1 more on this page", "search.result.more.other": "# more on this page", "search.result.none": "No matching documents", "search.result.one": "1 matching document", "search.result.other": "# matching documents", "search.result.placeholder": "Type to start searching", "search.result.term.missing": "Missing", "select.version": "Select version"}, "version": {"provider": "mike"}}</script>


<script src="/datamol-io/splito/main/assets/javascripts/bundle.8fd75fb4.min.js"></script>
<script src="/datamol-io/splito/main/assets/javascripts/bundle.bd41221c.min.js"></script>

<script src="https://polyfill.io/v3/polyfill.min.js?features=es6"></script>

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6 changes: 3 additions & 3 deletions main/api/plot.html
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<link rel="icon" href="../images/logo-black.svg">
<meta name="generator" content="mkdocs-1.5.3, mkdocs-material-9.5.11">
<meta name="generator" content="mkdocs-1.5.3, mkdocs-material-9.5.15">



Expand Down Expand Up @@ -765,7 +765,7 @@ <h4 id="splito.plot.plot_distance_distributions" class="doc doc-heading">


</h4>
<div class="doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">plot_distance_distributions</span><span class="p">(</span>
<div class="language-python doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">plot_distance_distributions</span><span class="p">(</span>
</span><span id="__span-0-2"><a id="__codelineno-0-2" name="__codelineno-0-2" href="#__codelineno-0-2"></a> <span class="n">distances</span><span class="p">,</span>
</span><span id="__span-0-3"><a id="__codelineno-0-3" name="__codelineno-0-3" href="#__codelineno-0-3"></a> <span class="n">labels</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">]]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span>
</span><span id="__span-0-4"><a id="__codelineno-0-4" name="__codelineno-0-4" href="#__codelineno-0-4"></a> <span class="n">colors</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">]]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span>
Expand Down Expand Up @@ -873,7 +873,7 @@ <h4 id="splito.plot.plot_distance_distributions" class="doc doc-heading">
<script id="__config" type="application/json">{"base": "..", "features": ["navigation.tabs", "navigation.sections", "navigation.path", "navigation.top", "navigation.footer", "toc.follow", "content.code.copy", "content.code.annotate"], "search": "../assets/javascripts/workers/search.b8dbb3d2.min.js", "translations": {"clipboard.copied": "Copied to clipboard", "clipboard.copy": "Copy to clipboard", "search.result.more.one": "1 more on this page", "search.result.more.other": "# more on this page", "search.result.none": "No matching documents", "search.result.one": "1 matching document", "search.result.other": "# matching documents", "search.result.placeholder": "Type to start searching", "search.result.term.missing": "Missing", "select.version": "Select version"}, "version": {"provider": "mike"}}</script>


<script src="../assets/javascripts/bundle.8fd75fb4.min.js"></script>
<script src="../assets/javascripts/bundle.bd41221c.min.js"></script>

<script src="https://polyfill.io/v3/polyfill.min.js?features=es6"></script>

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12 changes: 6 additions & 6 deletions main/api/simpd.html
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Expand Up @@ -20,7 +20,7 @@


<link rel="icon" href="../images/logo-black.svg">
<meta name="generator" content="mkdocs-1.5.3, mkdocs-material-9.5.11">
<meta name="generator" content="mkdocs-1.5.3, mkdocs-material-9.5.15">



Expand Down Expand Up @@ -834,7 +834,7 @@ <h4 id="splito.simpd.SIMPDSplitter.__init__" class="doc doc-heading">


</h4>
<div class="doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="fm">__init__</span><span class="p">(</span>
<div class="language-python doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="fm">__init__</span><span class="p">(</span>
</span><span id="__span-0-2"><a id="__codelineno-0-2" name="__codelineno-0-2" href="#__codelineno-0-2"></a> <span class="n">n_splits</span><span class="p">:</span> <span class="nb">int</span> <span class="o">=</span> <span class="mi">1</span><span class="p">,</span>
</span><span id="__span-0-3"><a id="__codelineno-0-3" name="__codelineno-0-3" href="#__codelineno-0-3"></a> <span class="n">pop_size</span><span class="p">:</span> <span class="nb">int</span> <span class="o">=</span> <span class="mi">500</span><span class="p">,</span>
</span><span id="__span-0-4"><a id="__codelineno-0-4" name="__codelineno-0-4" href="#__codelineno-0-4"></a> <span class="n">ngens</span><span class="p">:</span> <span class="nb">int</span> <span class="o">=</span> <span class="mi">100</span><span class="p">,</span>
Expand Down Expand Up @@ -1174,7 +1174,7 @@ <h4 id="splito.simpd.SIMPDSplitter.fit" class="doc doc-heading">


</h4>
<div class="doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">fit</span><span class="p">(</span><span class="n">X</span><span class="p">:</span> <span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">,</span> <span class="n">y</span><span class="p">:</span> <span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">,</span> <span class="n">groups</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">)</span>
<div class="language-python doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">fit</span><span class="p">(</span><span class="n">X</span><span class="p">:</span> <span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">,</span> <span class="n">y</span><span class="p">:</span> <span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">,</span> <span class="n">groups</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">)</span>
</span></code></pre></div>

<div class="doc doc-contents ">
Expand Down Expand Up @@ -1263,7 +1263,7 @@ <h3 id="splito.simpd.run_SIMPD" class="doc doc-heading">


</h3>
<div class="doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">run_SIMPD</span><span class="p">(</span>
<div class="language-python doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">run_SIMPD</span><span class="p">(</span>
</span><span id="__span-0-2"><a id="__codelineno-0-2" name="__codelineno-0-2" href="#__codelineno-0-2"></a> <span class="n">data</span><span class="p">:</span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">,</span>
</span><span id="__span-0-3"><a id="__codelineno-0-3" name="__codelineno-0-3" href="#__codelineno-0-3"></a> <span class="n">mol_column</span><span class="p">:</span> <span class="nb">str</span> <span class="o">=</span> <span class="s2">&quot;mol&quot;</span><span class="p">,</span>
</span><span id="__span-0-4"><a id="__codelineno-0-4" name="__codelineno-0-4" href="#__codelineno-0-4"></a> <span class="n">activity_column</span><span class="p">:</span> <span class="nb">str</span> <span class="o">=</span> <span class="s2">&quot;active&quot;</span><span class="p">,</span>
Expand Down Expand Up @@ -1309,7 +1309,7 @@ <h3 id="splito.simpd.DEFAULT_SIMPD_DESCRIPTORS" class="doc doc-heading">
</span>

</h3>
<div class="doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">DEFAULT_SIMPD_DESCRIPTORS</span> <span class="o">=</span> <span class="n">DataFrame</span><span class="p">(</span>
<div class="language-python doc-signature highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a><span class="n">DEFAULT_SIMPD_DESCRIPTORS</span> <span class="o">=</span> <span class="n">DataFrame</span><span class="p">(</span>
</span><span id="__span-0-2"><a id="__codelineno-0-2" name="__codelineno-0-2" href="#__codelineno-0-2"></a> <span class="p">[</span>
</span><span id="__span-0-3"><a id="__codelineno-0-3" name="__codelineno-0-3" href="#__codelineno-0-3"></a> <span class="p">{</span>
</span><span id="__span-0-4"><a id="__codelineno-0-4" name="__codelineno-0-4" href="#__codelineno-0-4"></a> <span class="s2">&quot;name&quot;</span><span class="p">:</span> <span class="s2">&quot;SA_Score&quot;</span><span class="p">,</span>
Expand Down Expand Up @@ -1438,7 +1438,7 @@ <h3 id="splito.simpd.DEFAULT_SIMPD_DESCRIPTORS" class="doc doc-heading">
<script id="__config" type="application/json">{"base": "..", "features": ["navigation.tabs", "navigation.sections", "navigation.path", "navigation.top", "navigation.footer", "toc.follow", "content.code.copy", "content.code.annotate"], "search": "../assets/javascripts/workers/search.b8dbb3d2.min.js", "translations": {"clipboard.copied": "Copied to clipboard", "clipboard.copy": "Copy to clipboard", "search.result.more.one": "1 more on this page", "search.result.more.other": "# more on this page", "search.result.none": "No matching documents", "search.result.one": "1 matching document", "search.result.other": "# matching documents", "search.result.placeholder": "Type to start searching", "search.result.term.missing": "Missing", "select.version": "Select version"}, "version": {"provider": "mike"}}</script>


<script src="../assets/javascripts/bundle.8fd75fb4.min.js"></script>
<script src="../assets/javascripts/bundle.bd41221c.min.js"></script>

<script src="https://polyfill.io/v3/polyfill.min.js?features=es6"></script>

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