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datamol.align
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datamol.cluster
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datamol.conformers
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datamol.convert
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datamol.data
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fold_count_fp()
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<h1 id="datamolfp"><code>datamol.fp</code><a class="headerlink" href="#datamolfp" title="Permanent link">¶</a></h1>
<div class="doc doc-object doc-module">
<a id="datamol.fp"></a>
<div class="doc doc-contents first">
<div class="doc doc-children">
<div class="doc doc-object doc-function">
<h3 id="datamol.fp.fold_count_fp" class="doc doc-heading">
<code class="highlight language-python"><span class="n">fold_count_fp</span><span class="p">(</span><span class="n">fp</span><span class="p">,</span> <span class="n">dim</span><span class="o">=</span><span class="mi">1024</span><span class="p">,</span> <span class="n">binary</span><span class="o">=</span><span class="kc">False</span><span class="p">)</span></code>
<a href="#datamol.fp.fold_count_fp" class="headerlink" title="Permanent link">¶</a></h3>
<div class="doc doc-contents ">
<p>Fast folding of a count fingerprint to the specified dimension.</p>
<p><strong>Parameters:</strong></p>
<table>
<thead>
<tr>
<th>Name</th>
<th>Type</th>
<th>Description</th>
<th>Default</th>
</tr>
</thead>
<tbody>
<tr>
<td><code>fp</code></td>
<td>
<code><span title="typing.Union">Union</span>[<span title="numpy">np</span>.<span title="numpy.ndarray">ndarray</span>, <span title="rdkit.DataStructs.cDataStructs.SparseBitVect">SparseBitVect</span>, <span title="rdkit.DataStructs.cDataStructs.ExplicitBitVect">ExplicitBitVect</span>]</code>
</td>
<td><p>A fingerprint.</p></td>
<td>
<em>required</em>
</td>
</tr>
<tr>
<td><code>dim</code></td>
<td>
<code>int</code>
</td>
<td><p>The dimension of the folded array.</p></td>
<td>
<code>1024</code>
</td>
</tr>
<tr>
<td><code>binary</code></td>
<td>
<code>bool</code>
</td>
<td><p>Whether to fold into a binary array or take use a count vector.</p></td>
<td>
<code>False</code>
</td>
</tr>
</tbody>
</table>
<p><strong>Returns:</strong></p>
<table>
<thead>
<tr>
<th>Name</th> <th>Type</th>
<th>Description</th>
</tr>
</thead>
<tbody>
<tr>
<td><code>folded</code></td> <td>
<code><span title="numpy">np</span>.<span title="numpy.ndarray">ndarray</span></code>
</td>
<td><p>returns folded array to the provided dimension.</p></td>
</tr>
</tbody>
</table>
<details class="quote">
<summary>Source code in <code>datamol/fp.py</code></summary>
<div class="highlight"><table class="highlighttable"><tr><td class="linenos"><div class="linenodiv"><pre><span></span><span class="normal">300</span>
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