Speedy SMILES De-salt

This node desalts SMILES strings by splitting into their individual components and counting the number of heavy atoms in each component. The component(s) with the most heavy atoms (HAC) are kept. In the event of more the 1 component having the same HAC, then the behaviour depends on the Tie-break settings

NB This is a crude but fast algorithm. Certain cases (e.g. 'C1.C1') may give erroneous results. Such cases can be detected using the 'Speedy SMILES Remove Broken Bonds' filter or splitter node

This node was developed by Vernalis Research . For feedback and more information, please contact [e-mail]

Input ports

1. Type: Table
   SMILES Cells
   Input Table containing a SMILES Column

Output ports

1. Type: Table
   De-salted SMILES Cells
   Input Table with de-salted, single-component SMILES cells