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

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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:

v5.4

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

Plugin provider: Novartis

Plugin version: 5.2.0.v202411222130

On NodePit since: 2024-12-06

Last update: 2024-12-21

Tags: Streamable

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

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