Speedy SMILES Convert to Scaffold

This node converts SMILES strings to a scaffold representation. By default, all atoms are represented as 'C' (i.e. carbon), and the output is a SMILES string. However, when 'Any Atom' ('*' in SMILES) is used, and the 'Keep Aromatic atoms aromatic' option is selected, then a SMARTS cell is returned, using the SMARTS 'A' and 'a' atoms, as these are not valid SMILES. See the individual options below for details.

NB, no canonicalisation of the output is attempted , and so if grouping molecules by identical scaffold is required, then the output should subsequently be passed into a toolkit for canonicalisation

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
   Scaffolds
   SMILES or SMARTS scaffold representation