InChI to IUPAC name machine learning model

<p>This is a&nbsp;machine learning model that predicts IUPAC names from InChI. It was trained on a dump of PubChem&#39;s database, and has a transformer&nbsp;encoder-decoder architecture.</p> <p><strong>Instructions</strong></p> <p>Requires:</p> <ul> <li>Python &gt;= 3.6</li> <li>PyTorch == 1.6.0</li> </ul> <p>1. Install <a href="https://github.com/OpenNMT/OpenNMT-py/tree/2.0.0">OpenNMT-py</a>&nbsp;version 2.0.0:</p> <pre><code class="language-bash">pip install OpenNMT-py==2.0.0</code></pre> <p>2. Prepare InChI to be translated by splitting into individual characters separated by whitespace and saving in a text file. You can predict multiple IUPAC names by having one InChI per line&nbsp;(see example.inchi for reference).</p> <p>3. Perform the prediction with the supplied model file:</p> <pre><code class="language-bash">onmt_translate --beam_size 10 --length_penalty wu --alpha 1.0 --model inchi2iupac_step_259200.pt --src &lt;infile&gt; --max_length 300 --output &lt;outfile&gt;</code></pre> <p>&nbsp;</p>