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:&nbsp;<a href="https://cirpy.readthedocs.io/en/latest/" rel="noopener ugc nofollow" target="_blank">Cirpy</a>&nbsp;and&nbsp;<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> <p><a href="https://sharifsuliman.medium.com/converting-a-list-of-iupac-names-to-smiles-50745c6fe251"><strong>Visit Now</strong></a></p>
Tags: IUPAC Smiles