0 ×

Speedy SMILES Dummy Atom Isotope to Atom Class Label

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.2.v202010191232 by Vernalis (R&D), UK

This node moves dummy atom isotope labels to atom classes. Where an atom class is already present, the atom is left unchanged. e.g. [3*] is converted to [*:3], but [3*:1] is left unchanged.

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Options

Select SMILES column
The SMILES column, containing molecules
Remove input columns
If checked, then the input column is removed

Input Ports

Icon
SMILES dummy atoms labelled by isotope

Output Ports

Icon
SMILES dummy atoms labelled by atom class

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.2
Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform.

Developers

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.