The following node is available in the Open Source KNIME predictive analytics and data mining platform version 2.7.1. Discover over 1000 other nodes, as well as enterprise functionality at http://knime.com.

OpenBabel

This node uses OpenBabel for converting molecules between many different formats. You need to have the executable available on your system, before you can use this node.

Dialog 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.
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.
Optional parameters
Optional parameters that are passed to the OpenBabel executable.

Ports

Input Ports
0 Input datatable with molecules
Output Ports
0 Output datatable with converted molecules
This node is contained in KNIME OpenBabel node provided by KNIME GmbH, Konstanz, Germany.