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OpenBabel

KNIME OpenBabel node version 4.2.0.v202006171516 by KNIME AG, Zurich, Switzerland

This node uses OpenBabel for converting molecules between many different formats. You can either use the bundled version or specify the path to a local installation. Bundled OpenBabel not available for Mac

Options

Path to babel executable
Specify the path to the babel executable here.
Use bundled babel executable
If you want to use the babel executable bundled with KNIME instead of a manually installed version, check this option.
Column with molecules
The column in the input data table that contains the molecules.
Molecule input format
The input format of the molecules.
Molecule output format
The output format of the molecules.
Optional parameters
Optional parameters that are passed to the OpenBabel executable.
Append a new column
Append a new column with the converted molecules instead of replacing them. Enter the new name of the append column in the textfield.

Input Ports

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Input datatable with molecules

Output Ports

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Output datatable with converted molecules

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install KNIME Chemistry Add-Ons from the following update site:

KNIME 4.2

A zipped version of the software site can be downloaded here. Read our FAQs to get instructions about how to install nodes from a zipped update site.

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