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
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to firstname.lastname@example.org, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.