Molecule Type Cast

Node that converts all cells of a chosen string column into several one of several molecule types, such as Mol2, PDB, SDF, CML, HELM, SLN, Smiles, Smarts, or Rxn. This node does no syntactic or other validation of the structure itself.

This node will replace the column from the input table.

Options

Structure Column: Selects the input column containing the molecule strings.
Structure Type: Selects the molecule type of the strings.

Input Ports

: Table containing structure information as strings.

Output Ports

: Table with replaced column holding specific molecular type.

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

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.

Installation

To use this node in KNIME, install the extension KNIME Base Chemistry Types & Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: KNIME AG, Zurich, Switzerland

Plugin version: 5.3.0.v202406100952

On NodePit since: 2024-07-09

Last update: 2024-11-20

Tags: Streamable

KNIME versions: Since v3.6

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!