CDK to Molecule

Converts the CDK molecules in one of the input table's columns into various string representations (SDF, Mol2, Smiles, CML).

This node uses CDK classes to parse and display structures.

Options

CDK Column
The column that contains the CDK molecules.
Replace Column
Select this to replace the CDK column with the column containing the converted string representations. Otherwise a new column will be appended.
New column name
Enter the name of the new column here if the original column is not replaced (see option above).
Destination format
Select the destination format here.

Input Ports

Icon
Table containing CDK molecules

Output Ports

Icon
Table with the molecules' converted string representations

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

Links

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-CDK from the below update site following our NodePit Product and Node Installation Guide:

v4.6

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

Plugin provider: KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
Plugin version: 1.5.700.v202108110848
On NodePit since: 2022-06-11
Last update: 2022-07-04
KNIME versions: Since v3.6