RDKit From InChI

Converts InChI codes to RDKit molecules. Additionally, it offers options to generate extra information about the generation process (return code, message, log message).

Options

InChI code column: The input column with InChI codes.
Remove source column: Enable to remove the specified source column from the result table.
New column name for RDKit molecules: The name of the new column, which will contain the RDKit molecules.
Sanitize resulting molecule: Enable to sanitize the generated molecule.
Remove hydrogens: Enable to remove hydrogens from the generated molecule.
New column name prefix for extra information: The prefix of column names, which will contain the extra information about the conversion.
Return Code Column: Enable to also generated a column that contains the return code of the InChI code conversion.
Message Column: Enable to also generated a column that contains a message generated during the InChI code conversion.
Log Column: Enable to also generated a column that contains a log message of the InChI code conversion.

Input Ports

: Table containing InChI codes

Output Ports

: Converted RDKit molecules

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 RDKit Nodes Tests Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: Novartis

Plugin version: 4.9.1.v202312060020

On NodePit since: 2023-12-06

Last update: 2024-04-18

Tags: Streamable

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, 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!