Converting a List of IUPAC names to SMILES
<p>Most often we have the case where we have a list of IUPAC names and we want to convert them to a list of SMILES for query processing. There are two ways that I know how to do it.</p>
<pre>
1,1,1,2-tetrachloroethane
1,1,1-trichloroethane
1,1,1-trifluoropropan-2-ol
1,1,2,2-tetrachloroethane
1,1,2-trichloro-1,2,2-trifluoroethane
1,1,2-trichloroethane
1,1-dichloroethane
1,1-dichloroethene</pre>
<p>We are going to use two different softwares: <a href="https://cirpy.readthedocs.io/en/latest/" rel="noopener ugc nofollow" target="_blank">Cirpy</a> and <a href="https://github.com/Kohulan/Smiles-TO-iUpac-Translator" rel="noopener ugc nofollow" target="_blank">Stout</a>. One of which is a lookup based on what data is available and the other is a recurrent neural network (RNN) that was trained on a SMILES/IUPAC dataset and now distributed as machine learned model.</p>
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