0 ×

RDKit From IUPAC

RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

Converts IUPAC names to RDKit molecules. Internally, the conversion is done to SMILES first using the OPSIN library, and afterwards an RDKit molecule is created from the SMILES value.

Options

IUPAC name column
The input column with IUPAC names.
New column name
The name of the new column, which will contain the calculation results.

Input Ports

Icon
Table containing IUPAC names

Output Ports

Icon
Successfully converted RDKit molecules
Icon
All input rows where the IUPAC name could not be converted successfully

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:

KNIME 4.2

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

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

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. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

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.